6-Chloro-N-(3-fluoro-4-((5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)-1,2-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

ID: ALA4558601

PubChem CID: 126617902

Max Phase: Preclinical

Molecular Formula: C30H21ClFN5O3

Molecular Weight: 553.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(Cl)ccc2n1C

Standard InChI:  InChI=1S/C30H21ClFN5O3/c1-16-25(27(38)20-12-18(31)8-10-23(20)37(16)2)29(39)36-19-9-11-24(22(32)13-19)40-30-26-21(17-6-4-3-5-7-17)14-33-28(26)34-15-35-30/h3-15H,1-2H3,(H,36,39)(H,33,34,35)

Standard InChI Key:  ZDMIHOSYQRRYHU-UHFFFAOYSA-N

Molfile:  

 
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   25.5042  -10.1042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4558601

   ---

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: 553.98

Molecular Weight (Monoisotopic): 553.1317

AlogP: 6.62

#Rotatable Bonds: 5

Polar Surface Area: 101.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.46

CX Basic pKa: 3.43

CX LogP: 6.04

CX LogD: 6.04

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.32

References

1. Tan L, Zhang Z, Gao D, Luo J, Tu ZC, Li Z, Peng L, Ren X, Ding K..  (2016)  4-Oxo-1,4-dihydroquinoline-3-carboxamide Derivatives as New Axl Kinase Inhibitors.,  59  (14): [PMID:27379978] [10.1021/acs.jmedchem.6b00608]

Source

Source(1):

• Scientific Literature