N-(4-(2-fluoro-4-((3-(4-fluorophenyl)-1-methyl-4-oxo-1,4-dihydro-1,6-naphthyridin-5-yl)amino)phenoxy)pyridin-2-yl)cyclopropanecarboxamide

ID: ALA4584949

PubChem CID: 155562258

Max Phase: Preclinical

Molecular Formula: C30H23F2N5O3

Molecular Weight: 539.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)nccc21

Standard InChI:  InChI=1S/C30H23F2N5O3/c1-37-16-22(17-4-6-19(31)7-5-17)28(38)27-24(37)11-13-34-29(27)35-20-8-9-25(23(32)14-20)40-21-10-12-33-26(15-21)36-30(39)18-2-3-18/h4-16,18H,2-3H2,1H3,(H,34,35)(H,33,36,39)

Standard InChI Key:  HTZHPXKKPOLGTR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4584949

   ---

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: 539.54

Molecular Weight (Monoisotopic): 539.1769

AlogP: 6.16

#Rotatable Bonds: 7

Polar Surface Area: 98.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.91

CX Basic pKa: 5.46

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -1.19

References

1. Wang MS, Zhuo LS, Yang FP, Wang WJ, Huang W, Yang GF..  (2020)  Synthesis and biological evaluation of new MET inhibitors with 1,6-naphthyridinone scaffold.,  185  [PMID:31677447] [10.1016/j.ejmech.2019.111803]

Source

Source(1):

• Scientific Literature