ID: ALA26068

Max Phase: Preclinical

Molecular Formula: C27H20ClN3O2

Molecular Weight: 453.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-c2cc(Cl)ccc2C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1

Standard InChI:  InChI=1S/C27H20ClN3O2/c1-31-18-30-17-26(31)27(32,22-9-6-19(16-29)7-10-22)13-12-20-8-11-23(28)15-25(20)21-4-3-5-24(14-21)33-2/h3-11,14-15,17-18,32H,1-2H3

Standard InChI Key:  HRCUJSFALQORGR-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: 453.93

Molecular Weight (Monoisotopic): 453.1244

AlogP: 4.91

#Rotatable Bonds: 4

Polar Surface Area: 71.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.20

CX Basic pKa: 5.87

CX LogP: 4.95

CX LogD: 4.94

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.97

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