4-(4-Cyclobutylpiperazin-1-yl)-N-(6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)benzamide

ID: ALA4557949

PubChem CID: 141462250

Max Phase: Preclinical

Molecular Formula: C29H30Cl2N6O3

Molecular Weight: 581.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C6CCC6)CC5)cc4)n[nH]c3n2)c1Cl

Standard InChI:  InChI=1S/C29H30Cl2N6O3/c1-39-22-16-23(40-2)26(31)24(25(22)30)21-11-10-20-27(32-21)34-35-28(20)33-29(38)17-6-8-19(9-7-17)37-14-12-36(13-15-37)18-4-3-5-18/h6-11,16,18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,38)

Standard InChI Key:  WJPJDXKGUPYLEE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4557949

   ---

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: 581.50

Molecular Weight (Monoisotopic): 580.1756

AlogP: 5.88

#Rotatable Bonds: 7

Polar Surface Area: 95.61

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.87

CX Basic pKa: 10.99

CX LogP: 5.92

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.10

References

1. Zhao B, Li Y, Xu P, Dai Y, Luo C, Sun Y, Ai J, Geng M, Duan W..  (2016)  Discovery of Substituted 1H-Pyrazolo[3,4-b]pyridine Derivatives as Potent and Selective FGFR Kinase Inhibitors.,  7  (6): [PMID:27326339] [10.1021/acsmedchemlett.6b00066]

Source

Source(1):

• Scientific Literature