ID: ALA365362

Max Phase: Preclinical

Molecular Formula: C29H22ClN5O2

Molecular Weight: 507.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21

Standard InChI:  InChI=1S/C29H22ClN5O2/c1-34-26-10-9-22(12-25(26)24(13-28(34)37)21-3-2-4-23(30)11-21)29(33-18-36)27-15-32-17-35(27)16-20-7-5-19(14-31)6-8-20/h2-13,15,17-18,29H,16H2,1H3,(H,33,36)

Standard InChI Key:  JHZVNQFWHURWJH-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: 507.98

Molecular Weight (Monoisotopic): 507.1462

AlogP: 4.81

#Rotatable Bonds: 7

Polar Surface Area: 92.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.35

CX Basic pKa: 6.03

CX LogP: 3.78

CX LogD: 3.77

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.10

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