Details of the Drug

General Information of Drug (ID: DMGPF0N)

Drug Name
[3H]estrone-3-sulphate
Synonyms [3H]-estrone hydrogen sulfate; [3H]-estrone-3-sulphate; [3H]estrone-3-sulfate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H22O5S
IUPAC Name
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
InChI
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
InChIKey
JKKFKPJIXZFSSB-CBZIJGRNSA-N
Cross-matching ID
PubChem CID
3001028
ChEBI ID
CHEBI:17474
CAS Number
481-97-0
DrugBank ID
DB04574
TTD ID
D04AXP
INTEDE ID
DR0650
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver organic anion transporter 1 (SLCO1B1) TTFGXEB SO1B1_HUMAN Modulator [2]
Organic anion transporter B (SLCO2B1) TTDL3UZ SO2B1_HUMAN Modulator [3]
Organic anion transporter D (SLCO3A1) TT5CE6L SO3A1_HUMAN Modulator [4]
Organic anion transporter E (SLCO4A1) TTV1YIE SO4A1_HUMAN Modulator [5]
Organic anion transporter F (SLCO1C1) TT340CE SO1C1_HUMAN Modulator [6]
Sodium-independent organic anion transporter (SLCO1A2) TTUGD21 SO1A2_HUMAN Modulator [7]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [8]
Cytochrome P450 2C9 (CYP2C9) DE5IED8 CP2C9_HUMAN Substrate [9]
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [10]
Tyrosine-protein phosphatase STS1/TULA2 (UBASH3B) DE10BJ5 UBS3B_HUMAN Substrate [11]
Sulfatase (sulF) DE7WRSB A0A354WVI8_9BACT Substrate [12]
Sulfatase (sulF) DE9THM7 A0A1F0P5Q0_9BACT Substrate [13], [14]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
ABC-type organic anion transporter ABCA8 (ABCA8) OTCWLX6N ABCA8_HUMAN Regulation of Drug Effects [15]
ATP-binding cassette sub-family C member 2 (ABCC2) OTJSIGV5 MRP2_HUMAN Regulation of Drug Effects [16]
Broad substrate specificity ATP-binding cassette transporter ABCG2 (ABCG2) OTW8V2V1 ABCG2_HUMAN Regulation of Drug Effects [17]
Dehydrogenase/reductase SDR family member 11 (DHRS11) OTU3J0ZL DHR11_HUMAN Biotransformations [18]
Interleukin-1 alpha (IL1A) OTPSGILV IL1A_HUMAN Gene/Protein Processing [19]
Interleukin-6 (IL6) OTUOSCCU IL6_HUMAN Gene/Protein Processing [19]
Organic anion transporter 3 (SLC22A8) OT8BY933 S22A8_HUMAN Regulation of Drug Effects [20]
Organic anion transporter 7 (SLC22A9) OTO4BJCC S22A9_HUMAN Regulation of Drug Effects [20]
Platelet-derived growth factor subunit A (PDGFA) OTCMZ0W8 PDGFA_HUMAN Gene/Protein Processing [19]
Sodium-dependent organic anion transporter (SLC10A6) OTPMM183 SOAT_HUMAN Drug Response [21]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from [3H]estrone-3-sulphate (Comorbidity)
DDI Drug Name DDI Drug ID Severity Mechanism Comorbidity REF
Ivosidenib DM8S6T7 Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Ivosidenib mediated induction of CYP450 enzyme. Acute myeloid leukaemia [2A60] [22]
Arn-509 DMT81LZ Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Arn-509 mediated induction of CYP450 enzyme. Acute myeloid leukaemia [2A60] [22]
Dronedarone DMA8FS5 Moderate Decreased clearance of [3H]estrone-3-sulphate due to the transporter inhibition by Dronedarone. Angina pectoris [BA40] [23]
Pexidartinib DMS2J0Z Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Pexidartinib mediated induction of CYP450 enzyme. Bone/articular cartilage neoplasm [2F7B] [22]
Tucatinib DMBESUA Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Tucatinib mediated inhibition of CYP450 enzyme. Breast cancer [2C60-2C6Y] [24]
Ivacaftor DMZC1HS Moderate Decreased clearance of [3H]estrone-3-sulphate due to the transporter inhibition by Ivacaftor. Cystic fibrosis [CA25] [25]
MK-8228 DMOB58Q Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by MK-8228 mediated inhibition of CYP450 enzyme. Cytomegaloviral disease [1D82] [26]
Cenobamate DM8KLU9 Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Cenobamate mediated induction of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [22]
Rufinamide DMWE60C Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Rufinamide mediated induction of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [27]
Eslicarbazepine DMZREFQ Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Eslicarbazepine mediated induction of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [22]
Tazemetostat DMWP1BH Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Tazemetostat mediated induction of CYP450 enzyme. Follicular lymphoma [2A80] [28]
Boceprevir DMBSHMF Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Boceprevir mediated inhibition of CYP450 enzyme. Hepatitis virus infection [1E50-1E51] [29]
ABT-450 DMFW860 Major Decreased metabolism of [3H]estrone-3-sulphate caused by ABT-450 mediated inhibition of UGT. Hepatitis virus infection [1E50-1E51] [30]
Telaprevir DMMRV29 Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Telaprevir mediated inhibition of CYP450 enzyme. Hepatitis virus infection [1E50-1E51] [31]
Berotralstat DMWA2DZ Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Berotralstat mediated inhibition of CYP450 enzyme. Innate/adaptive immunodeficiency [4A00] [32]
Brigatinib DM7W94S Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Brigatinib mediated induction of CYP450 enzyme. Lung cancer [2C25] [33]
PF-06463922 DMKM7EW Moderate Increased metabolism of [3H]estrone-3-sulphate caused by PF-06463922 mediated induction of CYP450 enzyme. Lung cancer [2C25] [22]
Selpercatinib DMZR15V Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Selpercatinib mediated inhibition of CYP450 enzyme. Lung cancer [2C25] [34]
IPI-145 DMWA24P Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by IPI-145 mediated inhibition of CYP450 enzyme. Mature B-cell leukaemia [2A82] [35]
Vemurafenib DM62UG5 Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Vemurafenib mediated induction of CYP450 enzyme. Melanoma [2C30] [22]
Dabrafenib DMX6OE3 Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Dabrafenib mediated induction of CYP450 enzyme. Melanoma [2C30] [22]
Carfilzomib DM48K0X Major Additive thrombogenic effects by the combination of [3H]estrone-3-sulphate and Carfilzomib. Multiple myeloma [2A83] [36]
Fedratinib DM4ZBK6 Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Fedratinib mediated inhibition of CYP450 enzyme. Myeloproliferative neoplasm [2A20] [37]
Rucaparib DM9PVX8 Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Rucaparib mediated inhibition of CYP450 enzyme. Ovarian cancer [2C73] [38]
Abametapir DM2RX0I Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Abametapir mediated inhibition of CYP450 enzyme. Pediculosis [1G00] [39]
Lefamulin DME6G97 Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Lefamulin mediated inhibition of CYP450 enzyme. Pneumonia [CA40] [40]
Lonafarnib DMGM2Z6 Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Lonafarnib mediated inhibition of CYP450 enzyme. Premature ageing appearance [LD2B] [41]
Enzalutamide DMGL19D Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Enzalutamide mediated induction of CYP450 enzyme. Prostate cancer [2C82] [22]
Voxelotor DMCS6M5 Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Voxelotor mediated inhibition of CYP450 enzyme. Sickle-cell disorder [3A51] [37]
Telotristat ethyl DMDIYFZ Moderate Increased metabolism of [3H]estrone-3-sulphate caused by Telotristat ethyl mediated induction of CYP450 enzyme. Small intestine developmental anomaly [DA90] [27]
Larotrectinib DM26CQR Moderate Decreased metabolism of [3H]estrone-3-sulphate caused by Larotrectinib mediated inhibition of CYP450 enzyme. Solid tumour/cancer [2A00-2F9Z] [26]
Armodafinil DMGB035 Minor Increased metabolism of [3H]estrone-3-sulphate caused by Armodafinil mediated induction of CYP450 enzyme. Solid tumour/cancer [2A00-2F9Z] [42]
Fostamatinib DM6AUHV Moderate Decreased clearance of [3H]estrone-3-sulphate due to the transporter inhibition by Fostamatinib. Thrombocytopenia [3B64] [43]
⏷ Show the Full List of 33 DDI Information of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4748).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1220).
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1224).
4 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1225).
5 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1226).
6 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1222).
7 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1219).
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