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

ID: ALA5269917

Chembl Id: CHEMBL5269917

Max Phase: Preclinical

Molecular Formula: C27H28Cl2N6O3

Molecular Weight: 555.47

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCNC(C)(C)C5)cc4)n[nH]c3n2)c1Cl

Standard InChI:  InChI=1S/C27H28Cl2N6O3/c1-27(2)14-35(12-11-30-27)16-7-5-15(6-8-16)26(36)32-25-17-9-10-18(31-24(17)33-34-25)21-22(28)19(37-3)13-20(38-4)23(21)29/h5-10,13,30H,11-12,14H2,1-4H3,(H2,31,32,33,34,36)

Standard InChI Key:  QNXOYMFBIACDSL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269917

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 555.47

Molecular Weight (Monoisotopic): 554.1600

AlogP: 5.39

#Rotatable Bonds: 6

Polar Surface Area: 104.40

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.05

CX Basic pKa: 11.58

CX LogP: 5.19

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -0.82

References

1. Liang Q, Wang J, Zhao L, Hou J, Hu Y, Shi J..  (2021)  Recent advances of dual FGFR inhibitors as a novel therapy for cancer.,  214  [PMID:33556787] [10.1016/j.ejmech.2021.113205]

Source

Source(1):

• Scientific Literature