ID: ALA4582423

Max Phase: Preclinical

Molecular Formula: C27H18ClFN4O3

Molecular Weight: 500.92

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4ccccc4)c3=O)cc2F)c1Cl

Standard InChI:  InChI=1S/C27H18ClFN4O3/c28-24-23(12-13-31-25(24)30)36-22-11-10-17(15-20(22)29)32-26(34)19-14-16-6-4-5-9-21(16)33(27(19)35)18-7-2-1-3-8-18/h1-15H,(H2,30,31)(H,32,34)

Standard InChI Key:  MPIRVFMBDRVCPI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 500.92

Molecular Weight (Monoisotopic): 500.1051

AlogP: 5.81

#Rotatable Bonds: 5

Polar Surface Area: 99.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.13

CX Basic pKa: 5.97

CX LogP: 4.94

CX LogD: 4.92

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.37

References

1. Cui H, Peng X, Liu J, Ma C, Ji Y, Zhang W, Geng M, Li Y..  (2016)  Design, synthesis and biological evaluation of c-Met kinase inhibitors bearing 2-oxo-1,2-dihydroquinoline scaffold.,  26  (18): [PMID:27524312] [10.1016/j.bmcl.2016.07.077]

Source

Source(1):

• Scientific Literature