ID: ALA24733

Max Phase: Preclinical

Molecular Formula: C31H20N4O

Molecular Weight: 464.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cncc1C(O)(C#Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1

Standard InChI:  InChI=1S/C31H20N4O/c1-35-21-34-20-30(35)31(36,16-15-22-9-11-23(18-32)12-10-22)26-14-13-25(19-33)29(17-26)28-8-4-6-24-5-2-3-7-27(24)28/h2-14,17,20-21,36H,1H3

Standard InChI Key:  DOZZPCQVJJBKME-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: 464.53

Molecular Weight (Monoisotopic): 464.1637

AlogP: 5.27

#Rotatable Bonds: 3

Polar Surface Area: 85.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.18

CX Basic pKa: 5.87

CX LogP: 5.35

CX LogD: 5.34

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