N-(6-(2,6-Dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-(4-methylpiperazin-1-yl)thiophene-2-carboxamide

ID: ALA4561437

PubChem CID: 141462272

Max Phase: Preclinical

Molecular Formula: C24H24Cl2N6O3S

Molecular Weight: 547.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)s4)n[nH]c3n2)c1Cl

Standard InChI:  InChI=1S/C24H24Cl2N6O3S/c1-31-8-10-32(11-9-31)18-7-6-17(36-18)24(33)28-23-13-4-5-14(27-22(13)29-30-23)19-20(25)15(34-2)12-16(35-3)21(19)26/h4-7,12H,8-11H2,1-3H3,(H2,27,28,29,30,33)

Standard InChI Key:  IZQMEBTVEQLNOT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4561437

   ---

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: 547.47

Molecular Weight (Monoisotopic): 546.1008

AlogP: 5.01

#Rotatable Bonds: 6

Polar Surface Area: 95.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.64

CX Basic pKa: 7.13

CX LogP: 5.09

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.20

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