ID: ALA24554

Max Phase: Preclinical

Molecular Formula: C32H21N3O

Molecular Weight: 463.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#Cc1ccc(C#CC(O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cc1

Standard InChI:  InChI=1S/C32H21N3O/c1-3-23-11-13-24(14-12-23)17-18-32(36,31-21-34-22-35(31)2)27-16-15-26(20-33)30(19-27)29-10-6-8-25-7-4-5-9-28(25)29/h1,4-16,19,21-22,36H,2H3

Standard InChI Key:  OAEIWTGUZXTPAT-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: 463.54

Molecular Weight (Monoisotopic): 463.1685

AlogP: 5.38

#Rotatable Bonds: 3

Polar Surface Area: 61.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.18

CX Basic pKa: 5.87

CX LogP: 5.64

CX LogD: 5.63

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.81

References

1. Lin NH, Wang L, Cohen J, Gu WZ, Frost D, Zhang H, Rosenberg S, Sham H..  (2003)  Synthesis and biological evaluation of 4-[3-biphenyl-2-yl-1-hydroxy-1-(3-methyl-3H-imidazol-4-yl)-prop-2-ynyl]-1-yl-benzonitrile as novel farnesyltransferase inhibitor.,  13  (7): [PMID:12657267] [10.1016/s0960-894x(03)00122-7]

Source

Source(1):

• Scientific Literature