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

ID: ALA119678

Chembl Id: CHEMBL119678

PubChem CID: 10436714

Max Phase: Preclinical

Molecular Formula: C31H44N4OS

Molecular Weight: 520.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NCCC

Standard InChI:  InChI=1S/C31H44N4OS/c1-3-5-6-7-15-23-35(31(36)32-22-4-2)24-16-10-17-25-37-30-33-28(26-18-11-8-12-19-26)29(34-30)27-20-13-9-14-21-27/h8-9,11-14,18-21H,3-7,10,15-17,22-25H2,1-2H3,(H,32,36)(H,33,34)

Standard InChI Key:  ZNCZNPQDYUXVRR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA119678

   N-[5-(4,5-diphenyl-1H-imidazol-2-ylthio)pentyl]-N-heptyl-N'-propylurea

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: 520.79

Molecular Weight (Monoisotopic): 520.3236

AlogP: 8.40

#Rotatable Bonds: 17

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: 8.36

CX LogD: 8.36

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -1.15

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