ID: ALA3582294

Max Phase: Preclinical

Molecular Formula: C25H18F2N4O

Molecular Weight: 428.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F

Standard InChI:  InChI=1S/C25H18F2N4O/c1-28-25(32)20-6-5-16(11-21(20)26)18-12-22(27)24-30-13-19(31(24)14-18)10-15-4-7-23-17(9-15)3-2-8-29-23/h2-9,11-14H,10H2,1H3,(H,28,32)

Standard InChI Key:  HLMASOKCFIFSOF-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: 428.44

Molecular Weight (Monoisotopic): 428.1449

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.03

CX Basic pKa: 5.15

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.27

References

1. Li C, Ai J, Zhang D, Peng X, Chen X, Gao Z, Su Y, Zhu W, Ji Y, Chen X, Geng M, Liu H..  (2015)  Design, Synthesis, and Biological Evaluation of Novel Imidazo[1,2-a]pyridine Derivatives as Potent c-Met Inhibitors.,  6  (5): [PMID:26005523] [10.1021/ml5004876]

Source

Source(1):

• Scientific Literature