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

General Information of Drug (ID: DR1786)
Drug Name
CP-529414
Synonyms
Torcetrapib; (2R,4S)-4-((3,5-Bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester; 262352-17-0; 4N4457MV2U; C26H25F9N2O4; CHEBI:49203; CHEMBL479527; CP 529414; CP-529,414; CP-529414; UNII-4N4457MV2U; ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate
Indication Hypertriglyceridaemia [ICD11: 5C80] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 600.5 Topological Polar Surface Area 59.1
Heavy Atom Count 41 Rotatable Bond Count 7
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 13
Cross-matching ID
PubChem CID
159325
PubChem SID
10253568 ; 12015506 ; 14838441 ; 14936147 ; 46234611 ; 47207853 ; 49742809 ; 50070566 ; 50071185 ; 52291545 ; 57348599 ; 103650003 ; 104147079 ; 113442144 ; 126680820 ; 127337898 ; 127337899 ; 127337900 ; 127337901 ; 131307890 ; 134338910 ; 135114738 ; 137249059 ; 140213212 ; 144080642 ; 152159602 ; 152344056 ; 162009744 ; 162011530 ; 162205057 ; 162224233 ; 163203030 ; 163884619 ; 164194110 ; 164339263 ; 164765659 ; 170502450 ; 174007268 ; 174528577 ; 179150237 ; 185978179 ; 198955213 ; 223395254 ; 223666373 ; 223704932 ; 223788005 ; 226432919 ; 241376851 ; 246105868 ; 251963040
ChEBI ID
ChEBI:49203
CAS Number
262352-17-0
TTD Drug ID
D07GDN
Formula
C26H25F9N2O4
Canonical SMILES
CCC1CC(C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC
InChI
1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
InChIKey
CMSGWTNRGKRWGS-NQIIRXRSSA-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
BTFMBA(M1) DM005581
12889
Unclear 1 [2]
CP-529414 Torcetrapib Metabolite M11 DM005582 N. A. Unclear 1 [2]
CP-529414 Torcetrapib Metabolite M12 DM005577
11758507
Unclear 1 [2]
CP-529414 Torcetrapib Metabolite M2 DM005570
89386392
Unclear 1 [2]
CP-529414 Torcetrapib Metabolite M24 DM005579
89386330
Unclear 1 [2]
CP-529414 Torcetrapib Metabolite M3 DM005573
11298782
Unclear 1 [2]
CP-529414 Torcetrapib Metabolite M13 DM005578
89386420
Unclear 2 [2]
CP-529414 Torcetrapib Metabolite M25 DM005580 N. A. Unclear 2 [2]
CP-529414 Torcetrapib Metabolite M4 DM005574
11160820
Unclear 2 [2]
CP-529414 Torcetrapib Metabolite M6 A/B DM005571 N. A. Unclear 2 [2]
CP-529414 Torcetrapib Metabolite M22 DM005575
58792246
Unclear 3 [2]
CP-529414 Torcetrapib Metabolite M5A/B DM005576 N. A. Unclear 3 [2]
CP-529414 Torcetrapib Metabolite M7 DM005572
72764020
Unclear 3 [2]
⏷ Show the Full List of 13  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005940 CP-529414 CP-529414 Torcetrapib Metabolite M2 Unclear Unclear [2]
MR005943 CP-529414 CP-529414 Torcetrapib Metabolite M3 Unclear Unclear [2]
MR005947 CP-529414 CP-529414 Torcetrapib Metabolite M12 Unclear Unclear [2]
MR005949 CP-529414 CP-529414 Torcetrapib Metabolite M24 Unclear Unclear [2]
MR005951 CP-529414 BTFMBA(M1) Unclear Unclear [2]
MR005952 CP-529414 CP-529414 Torcetrapib Metabolite M11 Unclear Unclear [2]
MR005948 CP-529414 Torcetrapib Metabolite M12 CP-529414 Torcetrapib Metabolite M13 Unclear Unclear [2]
MR005941 CP-529414 Torcetrapib Metabolite M2 CP-529414 Torcetrapib Metabolite M6 A/B Unclear Unclear [2]
MR005950 CP-529414 Torcetrapib Metabolite M24 CP-529414 Torcetrapib Metabolite M25 Unclear Unclear [2]
MR005944 CP-529414 Torcetrapib Metabolite M3 CP-529414 Torcetrapib Metabolite M4 Unclear Unclear [2]
MR005945 CP-529414 Torcetrapib Metabolite M4 CP-529414 Torcetrapib Metabolite M22 Unclear Unclear [2]
MR005946 CP-529414 Torcetrapib Metabolite M4 CP-529414 Torcetrapib Metabolite M5A/B Unclear Unclear [2]
MR005942 CP-529414 Torcetrapib Metabolite M6 A/B CP-529414 Torcetrapib Metabolite M7 Unclear Unclear [2]
⏷ Show the Full List of 13 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]
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 800015157)
2 Pharmacokinetics, metabolism, and excretion of torcetrapib, a cholesteryl ester transfer protein inhibitor, in humans. Drug Metab Dispos. 2008 Nov;36(11):2185-98.

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