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

ID: ALA4539641

Chembl Id: CHEMBL4539641

PubChem CID: 155549963

Max Phase: Preclinical

Molecular Formula: C27H17Cl2FN4O3

Molecular Weight: 535.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4cccc(Cl)c4)c3=O)cc2F)c1Cl

Standard InChI:  InChI=1S/C27H17Cl2FN4O3/c28-16-5-3-6-18(13-16)34-21-7-2-1-4-15(21)12-19(27(34)36)26(35)33-17-8-9-22(20(30)14-17)37-23-10-11-32-25(31)24(23)29/h1-14H,(H2,31,32)(H,33,35)

Standard InChI Key:  XRGRKAJGSHLEJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4539641

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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: 535.36

Molecular Weight (Monoisotopic): 534.0662

AlogP: 6.46

#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: 5.54

CX LogD: 5.52

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.54

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