ID: ALA23578

Max Phase: Preclinical

Molecular Formula: C27H16Cl2N4O

Molecular Weight: 483.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cncc1C(O)(C#Cc1ccc(C#N)cc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1

Standard InChI:  InChI=1S/C27H16Cl2N4O/c1-33-17-32-16-26(33)27(34,22-6-3-18(14-30)4-7-22)9-8-20-5-2-19(15-31)10-25(20)21-11-23(28)13-24(29)12-21/h2-7,10-13,16-17,34H,1H3

Standard InChI Key:  PUBWKJYHDRHOJR-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: 483.36

Molecular Weight (Monoisotopic): 482.0701

AlogP: 5.42

#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: 11.19

CX Basic pKa: 5.87

CX LogP: 5.57

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.92

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