Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR3374)
Drug Name
Pexacerfont
Synonyms
PEXACERFONT; 459856-18-9; UNII-LF1VBG4ZUK; CRF1 ANTAGONIST; LF1VBG4ZUK; BMS-562086; Pexacerfont [USAN:INN]; BMS 562086; Pexacerfont (USAN/INN); CHEMBL482950; SCHEMBL5235999; BDBM29490; DTXSID60196675; CS-6630; DB12572; HY-12127; D10022; Pyrazolo[1,5-a]-1,3,5-triazine, 13-15; BMS562086;BMS 562086;BMS-562086; Pyrazolo(1,5-a)-1,3,5-triazin-4-amine, 8-(6-methoxy-2-methyl-3-pyridinyl)-2,7-dimethyl-N-((1R)-1-methylpropyl)-
Indication Anxiety disorder [ICD11: 6B00-6B0Z] Phase 2/3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 340.4 Topological Polar Surface Area 77.2
Heavy Atom Count 25 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
9884366
CAS Number
459856-18-9
TTD Drug ID
D0ZM5O
Formula
C18H24N6O
Canonical SMILES
CC[C@@H](C)NC1=NC(=NC2=C(C(=NN21)C)C3=C(N=C(C=C3)OC)C)C
InChI
InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1
InChIKey
LBWQSAZEYIZZCE-SNVBAGLBSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
BMS-749241 DM016321
71625133
Unclear - Unclear 1 [2]
DPH-123554 DM016322
71625262
Unclear - Unclear 1 [2]
DPH-124921 DM016537
118753400
Unclear - Unclear 1 [2]
Pexacerfont Metabolite M8 DM018498 N. A. Unclear - Unclear 1 [2]
BMS-572273 DM018496 N. A. Unclear - Unclear 2 [2]
Pexacerfont Metabolite M2 DM018499 N. A. Unclear - Unclear 2 [2]
Pexacerfont Metabolite M3 DM018497 N. A. Unclear 2 [2]
Pexacerfont Metabolite M3 DM018497 N. A. Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013146 Pexacerfont DPH-124921 Unclear - Unclear CYP3A4 ... [2]
MR013148 Pexacerfont DPH-123554 Unclear - Unclear CYP3A4 ... [2]
MR013150 Pexacerfont Pexacerfont Metabolite M8 Unclear - Unclear CYP3A4 ... [2]
MR013153 Pexacerfont BMS-749241 Unclear - Unclear CYP3A4 ... [2]
MR013149 DPH-123554 Pexacerfont Metabolite M3 Unclear - Unclear Unclear [2]
MR013147 DPH-124921 BMS-572273 Unclear - Unclear Unclear [2]
MR013151 Pexacerfont Metabolite M8 Pexacerfont Metabolite M2 Unclear - Unclear Unclear [2]
MR013152 Pexacerfont Metabolite M8 Pexacerfont Metabolite M3 Unclear Unclear [2]
⏷ Show the Full List of 8 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT00481325) Study of Pexacerfont (BMS-562086) in the Treatment of Outpatients With Generalized Anxiety Disorder. U.S. National Institutes of Health.
2 In vitro and in vivo metabolism and pharmacokinetics of BMS-562086, a potent and orally bioavailable corticotropin-releasing factor-1 receptor antagonist

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