ID: ALA213897

Max Phase: Preclinical

Molecular Formula: C24H15ClN4O3

Molecular Weight: 442.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1

Standard InChI:  InChI=1S/C24H15ClN4O3/c1-11-15(21-12(2)18(10-27)23(28)29-22(21)17(11)9-26)8-14-4-6-20(32-14)13-3-5-19(25)16(7-13)24(30)31/h3-8H,1-2H3,(H2,28,29)(H,30,31)/b15-8+

Standard InChI Key:  PQHMAHRRXJCNDH-OVCLIPMQSA-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: 442.86

Molecular Weight (Monoisotopic): 442.0833

AlogP: 5.31

#Rotatable Bonds: 3

Polar Surface Area: 136.93

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.98

CX Basic pKa: 1.89

CX LogP: 4.22

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -1.13

References

1. Dayam R, Aiello F, Deng J, Wu Y, Garofalo A, Chen X, Neamati N..  (2006)  Discovery of small molecule integrin alphavbeta3 antagonists as novel anticancer agents.,  49  (15): [PMID:16854058] [10.1021/jm051296s]

Source

Source(1):

• Scientific Literature