ID: ALA24271

Max Phase: Preclinical

Molecular Formula: C30H21N3O

Molecular Weight: 439.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cncc1C(O)(C#Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1

Standard InChI:  InChI=1S/C30H21N3O/c1-33-21-32-20-29(33)30(34,17-16-22-8-3-2-4-9-22)25-15-14-24(19-31)28(18-25)27-13-7-11-23-10-5-6-12-26(23)27/h2-15,18,20-21,34H,1H3

Standard InChI Key:  GTURWVWPNOUBNH-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: 439.52

Molecular Weight (Monoisotopic): 439.1685

AlogP: 5.40

#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: 5.49

CX LogD: 5.48

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.78

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