N-(5-cyano-4-((4-methoxypyridin-3-yl)amino)pyridin-2-yl)-7-formyl-6-((3-oxomorpholino)methyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide

ID: ALA4533002

PubChem CID: 132156777

Max Phase: Preclinical

Molecular Formula: C27H26N8O5

Molecular Weight: 542.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccncc1Nc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N

Standard InChI:  InChI=1S/C27H26N8O5/c1-39-23-4-5-29-13-21(23)31-20-10-24(30-12-19(20)11-28)33-27(38)35-6-2-3-17-9-18(22(15-36)32-26(17)35)14-34-7-8-40-16-25(34)37/h4-5,9-10,12-13,15H,2-3,6-8,14,16H2,1H3,(H2,30,31,33,38)

Standard InChI Key:  XBYHUYXRZWZBOJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533002

   ---

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: 542.56

Molecular Weight (Monoisotopic): 542.2026

AlogP: 2.65

#Rotatable Bonds: 7

Polar Surface Area: 162.67

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.93

CX Basic pKa: 6.74

CX LogP: 1.35

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.42

Np Likeness Score: -1.19

References

1. Sun C, Fang L, Zhang X, Gao P, Gou S..  (2019)  Novel 7-formyl-naphthyridyl-ureas derivatives as potential selective FGFR4 inhibitors: Design, synthesis, and biological activity studies.,  27  (10): [PMID:30987781] [10.1016/j.bmc.2019.04.018]

Source

Source(1):

• Scientific Literature