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

ID: ALA4443952

Chembl Id: CHEMBL4443952

PubChem CID: 155516767

Max Phase: Preclinical

Molecular Formula: C28H20ClFN4O4

Molecular Weight: 530.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)cc1

Standard InChI:  InChI=1S/C28H20ClFN4O4/c1-37-19-9-7-18(8-10-19)34-22-5-3-2-4-16(22)14-20(28(34)36)27(35)33-17-6-11-23(21(30)15-17)38-24-12-13-32-26(31)25(24)29/h2-15H,1H3,(H2,31,32)(H,33,35)

Standard InChI Key:  QWXXLFCEPWANSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4443952

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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: 530.94

Molecular Weight (Monoisotopic): 530.1157

AlogP: 5.81

#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: 4.78

CX LogD: 4.76

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.33

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