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

ID: ALA4557543

PubChem CID: 141462237

Max Phase: Preclinical

Molecular Formula: C26H25Cl3N6O3

Molecular Weight: 575.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4Cl)n[nH]c3n2)c1Cl

Standard InChI:  InChI=1S/C26H25Cl3N6O3/c1-34-8-10-35(11-9-34)14-4-5-15(17(27)12-14)26(36)31-25-16-6-7-18(30-24(16)32-33-25)21-22(28)19(37-2)13-20(38-3)23(21)29/h4-7,12-13H,8-11H2,1-3H3,(H2,30,31,32,33,36)

Standard InChI Key:  ZGYXBWPEODNXKA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4557543

   ---

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: 575.88

Molecular Weight (Monoisotopic): 574.1054

AlogP: 5.61

#Rotatable Bonds: 6

Polar Surface Area: 95.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.60

CX Basic pKa: 7.50

CX LogP: 5.62

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.26

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