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
CHEBI:95001
CAS Number
211513-37-0
DrugBank ID
DB12181
TTD ID
D05SSC
INTEDE ID
DR1890
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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
Cyclic AMP-responsive element-binding protein 1 (CREB1) OT1MDLA1 CREB1_HUMAN Post-Translational Modifications [5]
Cytochrome b-245 heavy chain (CYBB) OTGSG868 CY24B_HUMAN Gene/Protein Processing [5]
Cytochrome P450 11B1, mitochondrial (CYP11B1) OTKKL894 C11B1_HUMAN Gene/Protein Processing [5]
Cytochrome P450 11B2, mitochondrial (CYP11B2) OTIOLWYN C11B2_HUMAN Gene/Protein Processing [5]
Glucocorticoid receptor (NR3C1) OTCI2YDI GCR_HUMAN Gene/Protein Processing [5]
Mineralocorticoid receptor (NR3C2) OT0F2V2Z MCR_HUMAN Gene/Protein Processing [5]
NADPH oxidase 1 (NOX1) OTZPJQCC NOX1_HUMAN Gene/Protein Processing [5]
NADPH oxidase 4 (NOX4) OTTYQ097 NOX4_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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.