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]
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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
CAS Number: 96224-26-9
TTD ID: D06FCR

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.