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

ID: ALA4474599

PubChem CID: 126617672

Max Phase: Preclinical

Molecular Formula: C32H24FN5O5

Molecular Weight: 577.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C

Standard InChI:  InChI=1S/C32H24FN5O5/c1-17-26(28(39)21-13-19(32(41)42-3)9-11-24(21)38(17)2)30(40)37-20-10-12-25(23(33)14-20)43-31-27-22(18-7-5-4-6-8-18)15-34-29(27)35-16-36-31/h4-16H,1-3H3,(H,37,40)(H,34,35,36)

Standard InChI Key:  FQAAJFWBYKMHIY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474599

   ---

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: 577.57

Molecular Weight (Monoisotopic): 577.1761

AlogP: 5.76

#Rotatable Bonds: 6

Polar Surface Area: 128.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.46

CX Basic pKa: 3.43

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -1.12

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