8-((4-((2-amino-3-chloropyridin-4-yl)oxy)-3-fluorophenyl)amino)-2-(4-fluorophenyl)-2,7-naphthyridin-1(2H)-one

ID: ALA4474232

PubChem CID: 89434293

Max Phase: Preclinical

Molecular Formula: C25H16ClF2N5O2

Molecular Weight: 491.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nccc(Oc2ccc(Nc3nccc4ccn(-c5ccc(F)cc5)c(=O)c34)cc2F)c1Cl

Standard InChI:  InChI=1S/C25H16ClF2N5O2/c26-22-20(8-11-30-23(22)29)35-19-6-3-16(13-18(19)28)32-24-21-14(7-10-31-24)9-12-33(25(21)34)17-4-1-15(27)2-5-17/h1-13H,(H2,29,30)(H,31,32)

Standard InChI Key:  BFSZDJBZPXCQJS-UHFFFAOYSA-N

Molfile:  

 
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   30.4585  -14.3016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.4622  -15.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4652  -16.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7036  -14.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2432  -14.6847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.4704  -18.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1790  -17.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7614  -17.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0544  -16.7536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.0497  -18.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4474232

   8-[4-(2-Amino-3-chloropyridin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one

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: 491.89

Molecular Weight (Monoisotopic): 491.0961

AlogP: 5.83

#Rotatable Bonds: 5

Polar Surface Area: 95.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.98

CX LogP: 6.26

CX LogD: 6.24

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.27

References

1. Zhuo LS, Xu HC, Wang MS, Zhao XE, Ming ZH, Zhu XL, Huang W, Yang GF..  (2019)  2,7-naphthyridinone-based MET kinase inhibitors: A promising novel scaffold for antitumor drug development.,  178  [PMID:31229873] [10.1016/j.ejmech.2019.06.033]

Source

Source(1):

• Scientific Literature