1-[5-(4,5-Diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-1-heptyl-3-(2,4,6-trifluoro-phenyl)-urea

ID: ALA326364

Chembl Id: CHEMBL326364

PubChem CID: 10348744

Max Phase: Preclinical

Molecular Formula: C34H39F3N4OS

Molecular Weight: 608.77

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(F)cc(F)cc1F

Standard InChI:  InChI=1S/C34H39F3N4OS/c1-2-3-4-5-13-20-41(34(42)40-32-28(36)23-27(35)24-29(32)37)21-14-8-15-22-43-33-38-30(25-16-9-6-10-17-25)31(39-33)26-18-11-7-12-19-26/h6-7,9-12,16-19,23-24H,2-5,8,13-15,20-22H2,1H3,(H,38,39)(H,40,42)

Standard InChI Key:  WUZWQVYXEXVLMI-UHFFFAOYSA-N

Associated Targets(non-human)

Soat1 Acyl coenzyme A:cholesterol acyltransferase 1 (2344 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cricetinae gen. sp. (3197 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 608.77Molecular Weight (Monoisotopic): 608.2797AlogP: 9.93#Rotatable Bonds: 16
Polar Surface Area: 61.02Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.29CX Basic pKa: 4.03CX LogP: 9.92CX LogD: 9.92
Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.10Np Likeness Score: -1.26

References

1. Higley CA, Wilde RG, Maduskuie TP, Johnson AL, Pennev P, Billheimer JT, Robinson CS, Gillies PJ, Wexler RR..  (1994)  Acyl CoA:cholesterol acyltransferase (ACAT) inhibitors: synthesis and structure-activity relationship studies of a new series of trisubstituted imidazoles.,  37  (21): [PMID:7932580] [10.1021/jm00047a009]

Source