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

ID: ALA4578460

PubChem CID: 155564649

Max Phase: Preclinical

Molecular Formula: C29H22ClFN4O3

Molecular Weight: 528.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)c1

Standard InChI:  InChI=1S/C29H22ClFN4O3/c1-16-11-17(2)13-20(12-16)35-23-6-4-3-5-18(23)14-21(29(35)37)28(36)34-19-7-8-24(22(31)15-19)38-25-9-10-33-27(32)26(25)30/h3-15H,1-2H3,(H2,32,33)(H,34,36)

Standard InChI Key:  WFEDMZOLLSFUBA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.2337   -4.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4578460

   ---

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: 528.97

Molecular Weight (Monoisotopic): 528.1364

AlogP: 6.42

#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: 5.96

CX LogD: 5.95

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.27

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