Details of the Drug

General Information of Drug (ID: DM0VEC1)

• Drug Name: Ergonovine
• Synonyms: Basergin; Ergobasin; Ergobasine; Ergoklinine; Ergometrin; Ergometrina; Ergometrine; Ergometrinum; Ergostetrine; Ergotocine; Ergotrate; Margonovine; Neofemergen; Secacornin; Secometrin; Ergotrate Maleate; Lysergic acid propanolamide; Ergometrina [INN-Spanish]; Ergometrine (INN); Ergometrine [INN:BAN]; Ergometrinum[INN-Latin]; D-Lysergic acid 1-hydroxymethylethylamide; D-Lysergic acid-L-propanolamide; L-Lysergic-L(beta-hydroxyisopropylamide); N-(1-(Hydroxymethyl)ethyl)-D-lysergamide; N-(alpha-(Hydroxymethyl)ethyl)-D-lysergamide; N-(2-Hydroxy-1-methylethyl)-D(+)-lysergamide; N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide; [8beta(S)]-9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8-carboxamide; 9,10-Didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8beta(S)-carboxamide; 9,10-Didehydro-N-(alpha-(hydroxymethyl)ethyl)-6-methylergoline-8-beta-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Postpartum haemorrhage	JA43	Approved	[1], [2]

• Therapeutic Class: Oxytocics
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 325.4
  Topological Polar Surface Area (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 3
• ADMET Property:
  Absorption: The drug is rapidly and completely absorbed after oral or intramuscular administration [3]
  BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [4]
  Half-life: The concentration or amount of drug in body reduced by one-half in 10 minutes (alpha), and 2 hours (beta) [5]
  Metabolism: The drug is metabolized via the hepatic [3]
  MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.022 micromolar/kg/day [6]
  Water Solubility: The ability of drug to dissolve in water is measured as 10 mg/mL [4]
• Chemical Identifiers:
  Formula: C19H23N3O2
  IUPAC Name: (6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
  Canonical SMILES: C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
  InChI: InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1
  InChIKey: WVVSZNPYNCNODU-XTQGRXLLSA-N
• Cross-matching ID:
  PubChem CID: 443884
  ChEBI ID: CHEBI:4822
  CAS Number: 60-79-7
  DrugBank ID: DB01253
  TTD ID: D0C1IW
  VARIDT ID: DR00598
  INTEDE ID: DR0597

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Agonist	[7]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4) Main DME	DE4LYSA	CP3A4_HUMAN	Substrate	[8]

Molecular Expression Atlas of This Drug

• The Studied Disease: Postpartum haemorrhage
• ICD Disease Classification: JA43

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	1.04E-02	6.29E-02	3.54E-01

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from Ergonovine (Comorbidity)

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Comorbidity	REF
Metreleptin	DM1NOEK	Moderate	Increased metabolism of Ergonovine caused by Metreleptin mediated induction of CYP450 enzyme.	Acute diabete complication [5A2Y]	[28]
Ivosidenib	DM8S6T7	Moderate	Increased metabolism of Ergonovine caused by Ivosidenib mediated induction of CYP450 enzyme.	Acute myeloid leukaemia [2A60]	[28]
Arn-509	DMT81LZ	Moderate	Increased metabolism of Ergonovine caused by Arn-509 mediated induction of CYP450 enzyme.	Acute myeloid leukaemia [2A60]	[28]
Dronedarone	DMA8FS5	Moderate	Decreased metabolism of Ergonovine caused by Dronedarone mediated inhibition of CYP450 enzyme.	Angina pectoris [BA40]	[29]
Posaconazole	DMUL5EW	Major	Decreased metabolism of Ergonovine caused by Posaconazole mediated inhibition of CYP450 enzyme.	Aspergillosis [1F20]	[30]
Ephedrine	DMMV0KW	Major	Additive hypertensive effects by the combination of Ergonovine and Ephedrine.	Asthma [CA23]	[31]
Oritavancin	DM28D05	Moderate	Increased metabolism of Ergonovine caused by Oritavancin mediated induction of CYP450 enzyme.	Bacterial infection [1A00-1C4Z]	[28]
Dalfopristin	DM4LTKV	Moderate	Decreased metabolism of Ergonovine caused by Dalfopristin mediated inhibition of CYP450 enzyme.	Bacterial infection [1A00-1C4Z]	[29]
Erdafitinib	DMI782S	Moderate	Increased metabolism of Ergonovine caused by Erdafitinib mediated induction of CYP450 enzyme.	Bladder cancer [2C94]	[32]
Pexidartinib	DMS2J0Z	Moderate	Increased metabolism of Ergonovine caused by Pexidartinib mediated induction of CYP450 enzyme.	Bone/articular cartilage neoplasm [2F7B]	[28]
Lapatinib	DM3BH1Y	Moderate	Decreased metabolism of Ergonovine caused by Lapatinib mediated inhibition of CYP450 enzyme.	Breast cancer [2C60-2C6Y]	[29]
Tucatinib	DMBESUA	Major	Decreased metabolism of Ergonovine caused by Tucatinib mediated inhibition of CYP450 enzyme.	Breast cancer [2C60-2C6Y]	[33]
Palbociclib	DMD7L94	Moderate	Decreased metabolism of Ergonovine caused by Palbociclib mediated inhibition of CYP450 enzyme.	Breast cancer [2C60-2C6Y]	[29]
Pasireotide	DMHM7JS	Moderate	Decreased metabolism of Ergonovine caused by Pasireotide mediated inhibition of CYP450 enzyme.	Cushing syndrome [5A70]	[29]
Osilodrostat	DMIJC9X	Moderate	Decreased metabolism of Ergonovine caused by Osilodrostat mediated inhibition of CYP450 enzyme.	Cushing syndrome [5A70]	[29]
Lumacaftor	DMCLWDJ	Moderate	Increased metabolism of Ergonovine caused by Lumacaftor mediated induction of CYP450 enzyme.	Cystic fibrosis [CA25]	[28]
Ivacaftor	DMZC1HS	Moderate	Decreased metabolism of Ergonovine caused by Ivacaftor mediated inhibition of CYP450 enzyme.	Cystic fibrosis [CA25]	[29]
LEVONORDEFRIN	DMWDJ0H	Major	Additive hypertensive effects by the combination of Ergonovine and LEVONORDEFRIN.	Discovery agent [N.A.]	[31]
Cenobamate	DMGOVHA	Moderate	Increased metabolism of Ergonovine caused by Cenobamate mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[28]
Stiripentol	DMMSDOY	Moderate	Decreased metabolism of Ergonovine caused by Stiripentol mediated inhibition of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[34]
Fosphenytoin	DMOX3LB	Moderate	Increased metabolism of Ergonovine caused by Fosphenytoin mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[28]
Rufinamide	DMWE60C	Moderate	Increased metabolism of Ergonovine caused by Rufinamide mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[28]
Eslicarbazepine	DMZREFQ	Moderate	Increased metabolism of Ergonovine caused by Eslicarbazepine mediated induction of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[28]
Tazemetostat	DMWP1BH	Moderate	Increased metabolism of Ergonovine caused by Tazemetostat mediated induction of CYP450 enzyme.	Follicular lymphoma [2A80]	[28]
Tetrahydrozoline	DMT57WC	Major	Additive hypertensive effects by the combination of Ergonovine and Tetrahydrozoline.	Herpes simplex infection [1F00]	[31]
MK-1439	DM215WE	Moderate	Increased metabolism of Ergonovine caused by MK-1439 mediated induction of CYP450 enzyme.	Human immunodeficiency virus disease [1C60-1C62]	[28]
Fosamprenavir	DM4W9B3	Major	Decreased metabolism of Ergonovine caused by Fosamprenavir mediated inhibition of CYP450 enzyme.	Human immunodeficiency virus disease [1C60-1C62]	[35]
Cobicistat	DM6L4H2	Major	Decreased metabolism of Ergonovine caused by Cobicistat mediated inhibition of CYP450 enzyme.	Human immunodeficiency virus disease [1C60-1C62]	[33]
Etravirine	DMGV8QU	Moderate	Increased metabolism of Ergonovine caused by Etravirine mediated induction of CYP450 enzyme.	Human immunodeficiency virus disease [1C60-1C62]	[28]
Darunavir	DMN3GCH	Major	Decreased metabolism of Ergonovine caused by Darunavir mediated inhibition of CYP450 enzyme.	Human immunodeficiency virus disease [1C60-1C62]	[35]
BMS-201038	DMQTAGO	Moderate	Decreased metabolism of Ergonovine caused by BMS-201038 mediated inhibition of CYP450 enzyme.	Hyper-lipoproteinaemia [5C80]	[29]
Levamlodipine	DM92S6N	Moderate	Decreased metabolism of Ergonovine caused by Levamlodipine mediated inhibition of CYP450 enzyme.	Hypertension [BA00-BA04]	[29]
Lesinurad	DMUR64T	Moderate	Increased metabolism of Ergonovine caused by Lesinurad mediated induction of CYP450 enzyme.	Inborn purine/pyrimidine/nucleotide metabolism error [5C55]	[28]
Suvorexant	DM0E6S3	Moderate	Decreased metabolism of Ergonovine caused by Suvorexant mediated inhibition of CYP450 enzyme.	Insomnia [7A00-7A0Z]	[29]
Amobarbital	DM0GQ8N	Moderate	Increased metabolism of Ergonovine caused by Amobarbital mediated induction of CYP450 enzyme.	Insomnia [7A00-7A0Z]	[28]
Naphazoline	DMJFZDL	Major	Additive hypertensive effects by the combination of Ergonovine and Naphazoline.	Itching [1F28-1G07]	[31]
Crizotinib	DM4F29C	Moderate	Decreased metabolism of Ergonovine caused by Crizotinib mediated inhibition of CYP450 enzyme.	Lung cancer [2C25]	[29]
Brigatinib	DM7W94S	Moderate	Increased metabolism of Ergonovine caused by Brigatinib mediated induction of CYP450 enzyme.	Lung cancer [2C25]	[28]
Ceritinib	DMB920Z	Major	Decreased metabolism of Ergonovine caused by Ceritinib mediated inhibition of CYP450 enzyme.	Lung cancer [2C25]	[33]
PF-06463922	DMKM7EW	Moderate	Increased metabolism of Ergonovine caused by PF-06463922 mediated induction of CYP450 enzyme.	Lung cancer [2C25]	[28]
Osimertinib	DMRJLAT	Moderate	Increased metabolism of Ergonovine caused by Osimertinib mediated induction of CYP450 enzyme.	Lung cancer [2C25]	[36]
Selpercatinib	DMZR15V	Moderate	Decreased metabolism of Ergonovine caused by Selpercatinib mediated inhibition of CYP450 enzyme.	Lung cancer [2C25]	[29]
Idelalisib	DM602WT	Major	Decreased metabolism of Ergonovine caused by Idelalisib mediated inhibition of CYP450 enzyme.	Mature B-cell leukaemia [2A82]	[33]
IPI-145	DMWA24P	Moderate	Decreased metabolism of Ergonovine caused by IPI-145 mediated inhibition of CYP450 enzyme.	Mature B-cell leukaemia [2A82]	[29]
Vemurafenib	DM62UG5	Moderate	Increased metabolism of Ergonovine caused by Vemurafenib mediated induction of CYP450 enzyme.	Melanoma [2C30]	[28]
LGX818	DMNQXV8	Moderate	Increased metabolism of Ergonovine caused by LGX818 mediated induction of CYP450 enzyme.	Melanoma [2C30]	[37]
Dabrafenib	DMX6OE3	Moderate	Increased metabolism of Ergonovine caused by Dabrafenib mediated induction of CYP450 enzyme.	Melanoma [2C30]	[36]
Danazol	DML8KTN	Moderate	Decreased metabolism of Ergonovine caused by Danazol mediated inhibition of CYP450 enzyme.	Menstrual cycle bleeding disorder [GA20]	[29]
Exjade	DMHPRWG	Moderate	Increased metabolism of Ergonovine caused by Exjade mediated induction of CYP450 enzyme.	Mineral absorption/transport disorder [5C64]	[28]
Fedratinib	DM4ZBK6	Moderate	Decreased metabolism of Ergonovine caused by Fedratinib mediated inhibition of CYP450 enzyme.	Myeloproliferative neoplasm [2A20]	[29]
Dasatinib	DMJV2EK	Moderate	Decreased metabolism of Ergonovine caused by Dasatinib mediated inhibition of CYP450 enzyme.	Myeloproliferative neoplasm [2A20]	[29]
Netupitant	DMEKAYI	Moderate	Decreased metabolism of Ergonovine caused by Netupitant mediated inhibition of CYP450 enzyme.	Nausea/vomiting [MD90]	[29]
Entrectinib	DMMPTLH	Moderate	Decreased metabolism of Ergonovine caused by Entrectinib mediated inhibition of CYP450 enzyme.	Non-small cell lung cancer [2C25]	[29]
Propylhexedrine	DMTBW2O	Major	Additive hypertensive effects by the combination of Ergonovine and Propylhexedrine.	Obesity [5B80-5B81]	[31]
Olaparib	DM8QB1D	Moderate	Decreased metabolism of Ergonovine caused by Olaparib mediated inhibition of CYP450 enzyme.	Ovarian cancer [2C73]	[28]
Rucaparib	DM9PVX8	Moderate	Decreased metabolism of Ergonovine caused by Rucaparib mediated inhibition of CYP450 enzyme.	Ovarian cancer [2C73]	[29]
Abametapir	DM2RX0I	Moderate	Decreased metabolism of Ergonovine caused by Abametapir mediated inhibition of CYP450 enzyme.	Pediculosis [1G00]	[38]
Lanreotide acetate	DMG6ZU4	Moderate	Decreased metabolism of Ergonovine caused by Lanreotide acetate mediated inhibition of CYP450 enzyme.	Pituitary gland disorder [5A60-5A61]	[29]
Lefamulin	DME6G97	Moderate	Decreased metabolism of Ergonovine caused by Lefamulin mediated inhibition of CYP450 enzyme.	Pneumonia [CA40]	[39]
Lonafarnib	DMGM2Z6	Major	Decreased metabolism of Ergonovine caused by Lonafarnib mediated inhibition of CYP450 enzyme.	Premature ageing appearance [LD2B]	[33]
ABIRATERONE	DM8V75C	Moderate	Decreased metabolism of Ergonovine caused by ABIRATERONE mediated inhibition of CYP450 enzyme.	Prostate cancer [2C82]	[29]
Enzalutamide	DMGL19D	Moderate	Increased metabolism of Ergonovine caused by Enzalutamide mediated induction of CYP450 enzyme.	Prostate cancer [2C82]	[28]
Temsirolimus	DMS104F	Moderate	Increased plasma concentrations of Ergonovine and Temsirolimus due to competitive inhibition of the same metabolic pathway.	Renal cell carcinoma [2C90]	[40]
Voxelotor	DMCS6M5	Moderate	Decreased metabolism of Ergonovine caused by Voxelotor mediated inhibition of CYP450 enzyme.	Sickle-cell disorder [3A51]	[29]
Telotristat ethyl	DMDIYFZ	Moderate	Increased metabolism of Ergonovine caused by Telotristat ethyl mediated induction of CYP450 enzyme.	Small intestine developmental anomaly [DA90]	[28]
Larotrectinib	DM26CQR	Moderate	Decreased metabolism of Ergonovine caused by Larotrectinib mediated inhibition of CYP450 enzyme.	Solid tumour/cancer [2A00-2F9Z]	[29]
Armodafinil	DMGB035	Moderate	Increased metabolism of Ergonovine caused by Armodafinil mediated induction of CYP450 enzyme.	Solid tumour/cancer [2A00-2F9Z]	[28]
LEE011	DMMX75K	Moderate	Decreased metabolism of Ergonovine caused by LEE011 mediated inhibition of CYP450 enzyme.	Solid tumour/cancer [2A00-2F9Z]	[29]
Pitolisant	DM8RFNJ	Moderate	Increased metabolism of Ergonovine caused by Pitolisant mediated induction of CYP450 enzyme.	Somnolence [MG42]	[28]
Fostamatinib	DM6AUHV	Moderate	Decreased metabolism of Ergonovine caused by Fostamatinib mediated inhibition of CYP450 enzyme.	Thrombocytopenia [3B64]	[41]
Brilinta	DMBR01X	Moderate	Decreased metabolism of Ergonovine caused by Brilinta mediated inhibition of CYP450 enzyme.	Thrombosis [DB61-GB90]	[36]
Elagolix	DMB2C0E	Moderate	Increased metabolism of Ergonovine caused by Elagolix mediated induction of CYP450 enzyme.	Uterine fibroid [2E86]	[28]

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