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

General Information of Drug (ID: DR1890)
Drug Name
JTT-705
Synonyms
Dalcetrapib; Dalcetrapib (JTT-705; Dalcetrapib (JTT-705, RO4607381); Dalcetrapib (USAN/INN); JTT 705; JTT-705; JTT705; PubChem22426; RG-1658; RO-4607381; RO-4607381); RO4607381; Tube711; dalcetrapib-jtt-705; 2-Methylpropanethioic acid S-[2-[1-(2-ethylbutyl)cyclohexylcarboxamido]phenyl] ester; 211513-37-0; 3D050LIQ3H; AC1OCFK8; AK185456; CHEMBL313006; S-2-(1-(2-ethylbutyl)cyclohexanecarboxamido)phenyl 2-methylpropanethioate; S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate; UNII-3D050LIQ3H
Indication Acute coronary syndrome [ICD11: BA4Z] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 389.6 Topological Polar Surface Area 71.5
Heavy Atom Count 27 Rotatable Bond Count 9
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
6918540
PubChem SID
12015448 ; 14927643 ; 17194949 ; 43529910 ; 57371967 ; 79689040 ; 103294369 ; 103990387 ; 114788136 ; 124490448 ; 126671653 ; 126731316 ; 129871265 ; 134339100 ; 135261049 ; 136367976 ; 137157003 ; 142130542 ; 143495520 ; 144115880 ; 144221104 ; 152106359 ; 152159578 ; 152234923 ; 152258615 ; 160647450 ; 162011639 ; 162205179 ; 162221183 ; 163914131 ; 164194108 ; 165246672 ; 170498253 ; 174528320 ; 177748646 ; 180387047 ; 185972146 ; 198984686 ; 198991964 ; 223471416 ; 223664086 ; 226840175 ; 241051420 ; 251971148 ; 252160607 ; 252215631 ; 252314519
ChEBI ID
CHEBI:95001
CAS Number
211513-37-0
TTD Drug ID
D05SSC
Formula
C23H35NO2S
Canonical SMILES
CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)C
InChI
1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
InChIKey
YZQLWPMZQVHJED-UHFFFAOYSA-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
Dalcetrapib SH DM003236 N. A. Unclear 1 [3]
Dalcetrapib -S-G DM003239 N. A. Oxidation - Hydrolyzationn 2 [3]
Dalcetrapib -S-me DM003237 N. A. Oxidation - Hydrolyzationn 2 [3]
Dalcetrapib SS-Prot DM003244 N. A. Unclear 2 [3]
Dalcetrapib SS-R DM003242 N. A. Unclear 2 [3]
Dimer DM003243 N. A. Unclear 2 [3]
JTT-705 Metabolite J1 DM003238 N. A. Unclear 3 [3]
JTT-705 Metabolite J2 DM003240 N. A. Unclear 3 [3]
JTT-705 Metabolite J3 DM003241 N. A. Unclear 3 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003674 JTT-705 Dalcetrapib SH Unclear Unclear [3]
MR003675 Dalcetrapib SH Dalcetrapib -S-me Oxidation - Hydrolyzationn Unclear [3]
MR003677 Dalcetrapib SH Dalcetrapib -S-G Oxidation - Hydrolyzationn Unclear [3]
MR003680 Dalcetrapib SH Dalcetrapib SS-R Unclear Unclear [3]
MR003681 Dalcetrapib SH Dimer Unclear Unclear [3]
MR003682 Dalcetrapib SH Dalcetrapib SS-Prot Unclear Unclear [3]
MR003678 Dalcetrapib -S-G JTT-705 Metabolite J2 Unclear Unclear [3]
MR003679 Dalcetrapib -S-G JTT-705 Metabolite J3 Unclear Unclear [3]
MR003676 Dalcetrapib -S-me JTT-705 Metabolite J1 Unclear Unclear [3]
⏷ Show the Full List of 9 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 ClinicalTrials.gov (NCT00658515) A Study of RO4607381 in Stable Coronary Heart Disease Patients With Recent Acute Coronary Syndrome.
2 In vitro and in vivo assessment of the effect of dalcetrapib on a panel of CYP substrates. Curr Med Res Opin. 2009 Apr;25(4):891-902.
3 Pharmacokinetics and disposition of dalcetrapib in rats and monkeys

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