ID: ALA184805

Max Phase: Preclinical

Molecular Formula: C24H19ClN4O2

Molecular Weight: 430.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cncc1C(OCc1cnc(O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1

Standard InChI:  InChI=1S/C24H19ClN4O2/c1-29-15-27-13-22(29)24(17-7-5-16(11-26)6-8-17)31-14-19-12-28-23(30)10-21(19)18-3-2-4-20(25)9-18/h2-10,12-13,15,24H,14H2,1H3,(H,28,30)

Standard InChI Key:  ZTECIVPBVZJKDW-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: 430.89

Molecular Weight (Monoisotopic): 430.1197

AlogP: 5.02

#Rotatable Bonds: 6

Polar Surface Area: 83.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.99

CX Basic pKa: 6.02

CX LogP: 4.56

CX LogD: 4.55

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -0.92

References

1. Wang L, Lin NH, Li Q, Henry RF, Zhang H, Cohen J, Gu WZ, Marsh KC, Bauch JL, Rosenberg SH, Sham HL..  (2004)  Synthesis of 1H-pyridin-2-one derivatives as potent and selective farnesyltransferase inhibitors.,  14  (18): [PMID:15324873] [10.1016/j.bmcl.2004.07.004]

Source

Source(1):

• Scientific Literature