ID: ALA193340

Max Phase: Preclinical

Molecular Formula: C27H20N4O2

Molecular Weight: 432.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12

Standard InChI:  InChI=1S/C27H20N4O2/c28-11-21-14-30(16-25(21)24-7-3-5-20-4-1-2-6-23(20)24)15-22-12-29-17-31(22)13-19-8-9-26-27(10-19)33-18-32-26/h1-10,12,14,16-17H,13,15,18H2

Standard InChI Key:  SKJCGFAZESXJPB-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: 432.48

Molecular Weight (Monoisotopic): 432.1586

AlogP: 5.20

#Rotatable Bonds: 5

Polar Surface Area: 65.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.58

CX LogP: 4.87

CX LogD: 4.82

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.84

References

1. Li Q, Woods KW, Wang W, Lin NH, Claiborne A, Gu WZ, Cohen J, Stoll VS, Hutchins C, Frost D, Rosenberg SH, Sham HL..  (2005)  Design, synthesis, and activity of achiral analogs of 2-quinolones and indoles as non-thiol farnesyltransferase inhibitors.,  15  (8): [PMID:15808463] [10.1016/j.bmcl.2005.02.062]

2. Vaidya M, Weigt M, Wiese M..  (2009)  3D-QSAR with the aid of pharmacophore search and docking-based alignments for farnesyltransferase inhibitors.,  44  (10): [PMID:19515462] [10.1016/j.ejmech.2009.04.045]

Source

Source(1):

• Scientific Literature