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

General Information of Drug (ID: DR1848)
Drug Name
TAK-652
Synonyms
Cenicriviroc; Cenicriviroc (USAN/INN); SB16976; SCHEMBL3157748; SCHEMBL3157768; TAK-652; TAK652; TBR-652; TBR652; 1-Benzazocine-5-carboxamide, 8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-[4-[[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl]phenyl]-, (5E)-; 15C116UA4Y; 497223-25-3; AS-35184; BDBM50422828; CHEMBL2110727; CS-6148; D09878; DB11758; EX-A1608; HY-14882; MFCD28502076; UNII-15C116UA4Y; UNII-15C116UA4Y component PNDKCRDVVKJPKG-WHERJAGFSA-N
Indication Human immunodeficiency virus infection [ICD11: 1C60] Phase 2 []
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 696.9 Topological Polar Surface Area 105
Heavy Atom Count 50 Rotatable Bond Count 17
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
11285792
PubChem SID
3727064 ; 16384602 ; 23456613 ; 42365221 ; 74473324 ; 135263513 ; 135626631 ; 137255612 ; 163315791 ; 164151703 ; 164152753 ; 198946191 ; 198946193 ; 210024091 ; 229199515 ; 229199534
CAS Number
497223-25-3
TTD Drug ID
D0YQ7U
Formula
C41H52N4O4S
Canonical SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C
InChI
1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
InChIKey
PNDKCRDVVKJPKG-WHERJAGFSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
TAK-652 M1 PDM007490
5275753
Reduction - Reduction of sulfoxide to thioether 1 Human
TAK-652 M2 PDM007491 N. A. Reduction - Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[1]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[1]
References
1 Pharmacokinetics, safety, and CCR2/CCR5 antagonist activity of cenicriviroc in participants with mild or moderate hepatic impairment. Clin Transl Sci. 2016 Jun;9(3):139-48.

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