N-(4-((2-Amino-3-chloropyridin-4-yl)oxy)-3-fluorophenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide

ID: ALA4571149

Chembl Id: CHEMBL4571149

PubChem CID: 155562624

Max Phase: Preclinical

Molecular Formula: C27H17ClF2N4O3

Molecular Weight: 518.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4ccc(F)cc4)c3=O)cc2F)c1Cl

Standard InChI:  InChI=1S/C27H17ClF2N4O3/c28-24-23(11-12-32-25(24)31)37-22-10-7-17(14-20(22)30)33-26(35)19-13-15-3-1-2-4-21(15)34(27(19)36)18-8-5-16(29)6-9-18/h1-14H,(H2,31,32)(H,33,35)

Standard InChI Key:  HXXIKAVXNAJQPD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4571149

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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

Calculated Properties

Molecular Weight: 518.91

Molecular Weight (Monoisotopic): 518.0957

AlogP: 5.94

#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: 5.08

CX LogD: 5.06

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.47

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