Details of the Drug

General Information of Drug (ID: DMSB7WV)

Drug Name
CL-277082
Synonyms
CL-277082; UNII-KOF50RA8PQ; KOF50RA8PQ; CHEMBL277986; 3-(2,4-difluorophenyl)-1-[4-(2,2-dimethylpropyl)benzyl]-1-heptylurea; Ddpmhu; AC1Q5MV2; AC1L2PE2; SCHEMBL408973; CTK8D5698; BDBM50022279; ZINC36330844; CL 277082; N'-(2,4-DIFLUOROPHENYL)-N-HEPTYL-N-(4-NEOPENTYLBENZYL)UREA; Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-; 3-(2,4-difluorophenyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1-heptylurea; 3-(2,4-Difluoro-phenyl)-1-[4-(2,2-dimethyl-propyl)-benzyl]-1-heptyl-urea
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 430.6
Logarithm of the Partition Coefficient (xlogp) 7.7
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H36F2N2O
IUPAC Name
3-(2,4-difluorophenyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1-heptylurea
Canonical SMILES
CCCCCCCN(CC1=CC=C(C=C1)CC(C)(C)C)C(=O)NC2=C(C=C(C=C2)F)F
InChI
InChI=1S/C26H36F2N2O/c1-5-6-7-8-9-16-30(25(31)29-24-15-14-22(27)17-23(24)28)19-21-12-10-20(11-13-21)18-26(2,3)4/h10-15,17H,5-9,16,18-19H2,1-4H3,(H,29,31)
InChIKey
QKJLDOBXDUVGEE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
125893
ChEBI ID
CHEMBL277986
CAS Number
96224-26-9
TTD ID
D06FCR
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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 800001648)
2 CL 277,082: a novel inhibitor of ACAT-catalyzed cholesterol esterification and cholesterol absorption. J Lipid Res. 1989 May;30(5):681-90.