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

General Information of Drug (ID: DR1794)
Drug Name
GW-873140
Synonyms
Aplaviroc [INN]; CD4-IgG aplaviroc conjugate; CD4-IgG-apl conjugate; ONO 4128; ONO-4128; PG9-apl conjugate; SCHEMBL4577096; Trastuzumab-aplaviroc conjugate; aplaviroc; mAB PG16-apl conjugate; mAB PG9-aplaviroc conjugate; mAB b12-apl conjugate; mAb 2G12-apl conjugate; 4-[4-[[(9R)-11-butyl-9-[(R)-cyclohexyl(hydroxy)methyl]-7,10-dioxo-3,8,11-triazaspiro[5.5]undecan-3-yl]methyl]phenoxy]benzoic acid; 461443-59-4; 98B425P30V; AC1MHDOS; AK 602; AK-602; AK602; CHEMBL1668019; GSK873140; GTPL805; GW 873140; GW873140; UNII-98B425P30V
Indication Human immunodeficiency virus infection [ICD11: 1C60] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 577.7 Topological Polar Surface Area 119
Heavy Atom Count 42 Rotatable Bond Count 10
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
3001322
PubChem SID
617581 ; 7842087 ; 10743060 ; 16567269 ; 34667159 ; 75593652 ; 111610875 ; 123098627 ; 124954238 ; 125086447 ; 135246722 ; 135649948 ; 137156477 ; 137263435 ; 139123524 ; 163347361 ; 198945612 ; 223709868 ; 223709869 ; 223709870 ; 223709943 ; 223709946 ; 223709947 ; 230493556 ; 248463159
CAS Number
675184-11-9
TTD Drug ID
D0G6SZ
Formula
C33H43N3O6
Canonical SMILES
CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)C(C5CCCCC5)O
InChI
1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
InChIKey
GWNOTCOIYUNTQP-FQLXRVMXSA-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
Unclear DM009999 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005980 GW-873140 Unclear Unclear CYP3A4 [3]
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]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800018317)
2 Hepatotoxicity observed in clinical trials of aplaviroc (GW873140). Antimicrob Agents Chemother. 2008 Mar;52(3):858-65.
3 The effects of ritonavir and lopinavir/ritonavir on the pharmacokinetics of a novel CCR5 antagonist, aplaviroc, in healthy subjects

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.