N-(4-((2-Amino-3-chloropyridin-4-yl)oxy)-3-fluorophenyl)-1-(3,5-difluorophenyl)-2-oxo-1, 2-dihydroquinoline-3-carboxamide

ID: ALA4528003

Chembl Id: CHEMBL4528003

PubChem CID: 155545406

Max Phase: Preclinical

Molecular Formula: C27H16ClF3N4O3

Molecular Weight: 536.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4cc(F)cc(F)c4)c3=O)cc2F)c1Cl

Standard InChI:  InChI=1S/C27H16ClF3N4O3/c28-24-23(7-8-33-25(24)32)38-22-6-5-17(13-20(22)31)34-26(36)19-9-14-3-1-2-4-21(14)35(27(19)37)18-11-15(29)10-16(30)12-18/h1-13H,(H2,32,33)(H,34,36)

Standard InChI Key:  FETUMNRJZMEZNQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4528003

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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: 536.90

Molecular Weight (Monoisotopic): 536.0863

AlogP: 6.08

#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: 5.22

CX LogD: 5.21

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -1.40

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