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

ID: ALA4571626

PubChem CID: 132156669

Max Phase: Preclinical

Molecular Formula: C26H29N7O5

Molecular Weight: 519.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1CCN(c2cc(NC(=O)N3CCCc4cc(CN5CCOCC5=O)c(C=O)nc43)ncc2C#N)C1

Standard InChI:  InChI=1S/C26H29N7O5/c1-37-20-4-6-31(14-20)22-10-23(28-12-19(22)11-27)30-26(36)33-5-2-3-17-9-18(21(15-34)29-25(17)33)13-32-7-8-38-16-24(32)35/h9-10,12,15,20H,2-8,13-14,16H2,1H3,(H,28,30,36)/t20-/m0/s1

Standard InChI Key:  YLKSNLRSSLYYOT-FQEVSTJZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4571626

   ---

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: 519.56

Molecular Weight (Monoisotopic): 519.2230

AlogP: 1.73

#Rotatable Bonds: 6

Polar Surface Area: 140.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.93

CX Basic pKa: 3.85

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.56

Np Likeness Score: -1.23

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