1-(2,4-Difluoro-phenyl)-1-[5-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-3-isopropyl-urea

ID: ALA119751

Chembl Id: CHEMBL119751

PubChem CID: 10007304

Max Phase: Preclinical

Molecular Formula: C30H32F2N4OS

Molecular Weight: 534.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C30H32F2N4OS/c1-21(2)33-30(37)36(26-17-16-24(31)20-25(26)32)18-10-5-11-19-38-29-34-27(22-12-6-3-7-13-22)28(35-29)23-14-8-4-9-15-23/h3-4,6-9,12-17,20-21H,5,10-11,18-19H2,1-2H3,(H,33,37)(H,34,35)

Standard InChI Key:  YCQIMOFGIFJLSD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA119751

   1-(2,4-Difluoro-phenyl)-1-[5-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-3-isopropyl-urea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 534.68

Molecular Weight (Monoisotopic): 534.2265

AlogP: 7.91

#Rotatable Bonds: 11

Polar Surface Area: 61.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.99

CX Basic pKa: 4.03

CX LogP: 7.54

CX LogD: 7.54

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -1.57

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

Source(1):

• Scientific Literature