3-amino-5-(2,6-dichlorophenyl)-7-methyl-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

ID: ALA5204308

Chembl Id: CHEMBL5204308

PubChem CID: 168294126

Max Phase: Preclinical

Molecular Formula: C19H14Cl2N4O

Molecular Weight: 385.25

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2c(N)n(-c3ccccc3)nc21

Standard InChI:  InChI=1S/C19H14Cl2N4O/c1-24-18-13(17(22)25(23-18)11-6-3-2-4-7-11)10-12(19(24)26)16-14(20)8-5-9-15(16)21/h2-10H,22H2,1H3

Standard InChI Key:  WZLBMCUKHRICIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204308

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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: 385.25

Molecular Weight (Monoisotopic): 384.0545

AlogP: 4.28

#Rotatable Bonds: 2

Polar Surface Area: 65.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -0.95

References

1. Bou-Petit E, Hümmer S, Alarcon H, Slobodnyuk K, Cano-Galietero M, Fuentes P, Guijarro PJ, Muñoz MJ, Suarez-Cabrera L, Santamaria A, Estrada-Tejedor R, Borrell JI, Ramón Y Cajal S..  (2022)  Overcoming Paradoxical Kinase Priming by a Novel MNK1 Inhibitor.,  65  (8.0): [PMID:35417652] [10.1021/acs.jmedchem.1c01941]

Source

Source(1):

• Scientific Literature