Details of the Drug

General Information of Drug (ID: DMKNCVM)

Drug Name
Dalcetrapib
Synonyms JTT 705; JTT-705; R-1658; RG-1658; RO-4607381; S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
Indication
Disease Entry ICD 11 Status REF
Acute coronary syndrome BA41 Phase 3 [1]
Hyperlipidaemia 5C80 Phase 3 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 389.6
Logarithm of the Partition Coefficient (xlogp) 7.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C23H35NO2S
IUPAC Name
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
Canonical SMILES
CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)C
InChI
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
Cross-matching ID
PubChem CID
6918540
ChEBI ID
CHEMBL95001
CAS Number
211513-37-0
UNII
3D050LIQ3H
DrugBank ID
DB12181
TTD ID
D05SSC
INTEDE ID
DR1890
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholesteryl ester transfer protein (CETP) TTFQAYR CETP_HUMAN Inhibitor [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome b-245 heavy chain (CYBB) OTGSG868 CY24B_HUMAN Gene/Protein Processing [5]
NADPH oxidase 1 (NOX1) OTZPJQCC NOX1_HUMAN Gene/Protein Processing [5]
NADPH oxidase 5 (NOX5) OTHTH59G NOX5_HUMAN Gene/Protein Processing [5]
Nuclear receptor subfamily 4 group A member 2 (NR4A2) OT3F9IR2 NR4A2_HUMAN Gene/Protein Processing [5]
Steroidogenic acute regulatory protein, mitochondrial (STAR) OTFEZ5AI STAR_HUMAN Gene/Protein Processing [5]
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Molecular Expression Atlas of This Drug

The Studied Disease Acute coronary syndrome
ICD Disease Classification BA41
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cholesteryl ester transfer protein (CETP) DTT CETP 8.86E-01 -0.1 -0.6
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 5.08E-01 -8.08E-02 -5.30E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 ClinicalTrials.gov (NCT00658515) A Study of RO4607381 in Stable Coronary Heart Disease Patients With Recent Acute Coronary Syndrome. U.S. National Institutes of Health.
3 Clinical pipeline report, company report or official report of Roche (2009).
4 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.
5 Cholesteryl ester-transfer protein inhibitors stimulate aldosterone biosynthesis in adipocytes through Nox-dependent processes. J Pharmacol Exp Ther. 2015 Apr;353(1):27-34.