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

ID: ALA4589258

Chembl Id: CHEMBL4589258

PubChem CID: 155567954

Max Phase: Preclinical

Molecular Formula: C29H22ClFN4O4

Molecular Weight: 544.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)cc1C

Standard InChI:  InChI=1S/C29H22ClFN4O4/c1-16-13-19(8-10-23(16)38-2)35-22-6-4-3-5-17(22)14-20(29(35)37)28(36)34-18-7-9-24(21(31)15-18)39-25-11-12-33-27(32)26(25)30/h3-15H,1-2H3,(H2,32,33)(H,34,36)

Standard InChI Key:  AKSSQKZAIMNSRE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4589258

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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: 544.97

Molecular Weight (Monoisotopic): 544.1314

AlogP: 6.12

#Rotatable Bonds: 6

Polar Surface Area: 108.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.13

CX Basic pKa: 5.97

CX LogP: 5.29

CX LogD: 5.28

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.38

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