ID: ALA545661

Max Phase: Preclinical

Molecular Formula: C28H42ClN3O

Molecular Weight: 435.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CN(C)C)c2)CCCC1.Cl

Standard InChI:  InChI=1S/C28H41N3O.ClH/c1-20(2)24-13-10-14-25(21(3)4)26(24)30-27(32)29-19-28(15-7-8-16-28)23-12-9-11-22(17-23)18-31(5)6;/h9-14,17,20-21H,7-8,15-16,18-19H2,1-6H3,(H2,29,30,32);1H

Standard InChI Key:  IBZFMFZQQVXPDF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 435.66

Molecular Weight (Monoisotopic): 435.3250

AlogP: 6.63

#Rotatable Bonds: 8

Polar Surface Area: 44.37

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.67

CX Basic pKa: 8.84

CX LogP: 6.71

CX LogD: 5.26

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -0.97

References

1. Trivedi BK, Purchase TS, Holmes A, Augelli-Szafran CE, Essenburg AD, Hamelehle KL, Stanfield RL, Bousley RF, Krause BR..  (1994)  Inhibitors of acyl-CoA:cholesterol acyltransferase (ACAT). 7. Development of a series of substituted N-phenyl-N'-[(1-phenylcyclopentyl)methyl]ureas with enhanced hypocholesterolemic activity.,  37  (11): [PMID:8201599] [10.1021/jm00037a016]

Source

Source(1):

• Scientific Literature