Details of the Drug

General Information of Drug (ID: DMXYA5K)

• Drug Name: Agomelatine
• Synonyms: Thymanax; Valdoxan; Agomelatine [INN]; AGO 178; AGO178; S 20098; S20098; AGO-178; Agomelatine(INN); S-20098; Valdoxan (TN); Valdoxan, Melitor, Thymanax, Agomelatine; N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide; N-(2-(7-Methoxy-1-naphthalenyl)ethyl)acetamide; N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide; N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide

Indication

Disease Entry	ICD 11	Status	REF
Major depressive disorder	6A70.3	Withdrawn from market	[1], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 243.3
  Topological Polar Surface Area (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• ADMET Property:
  Bioavailability: The bioavailability of drug is 5% [3]
  Half-life: The concentration or amount of drug in body reduced by one-half in less than 2 hours [4]
  Metabolism: The drug is metabolized via the hepatic [3]
• Chemical Identifiers:
  Formula: C15H17NO2
  IUPAC Name: N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
  Canonical SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC
  InChI: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
  InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 82148
  ChEBI ID: CHEBI:134990
  CAS Number: 138112-76-2
  DrugBank ID: DB06594
  TTD ID: D0Y8UB
  VARIDT ID: DR00473
  INTEDE ID: DR0053

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melatonin receptor type 1A (MTNR1A)	TT0WAIE	MTR1A_HUMAN	Agonist	[5]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 1A2 (CYP1A2) Main DME	DEJGDUW	CP1A2_HUMAN	Substrate	[6]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 06 Mental, behavioural or neurodevelopmental disorder
• Disease Class: ICD-11: 6A20 Schizophrenia
• The Studied Tissue: Pre-frontal cortex
• The Studied Disease: Major depressive disorder [ICD-11:6A20]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Melatonin receptor type 1A (MTNR1A)	DTT	MTNR1A	5.71E-01	-0.08	-0.54
Cytochrome P450 1A2 (CYP1A2)	DME	CYP1A2	8.68E-01	3.64E-02	2.72E-01

References

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