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

ID: ALA5170699

Chembl Id: CHEMBL5170699

PubChem CID: 168269689

Max Phase: Preclinical

Molecular Formula: C18H12Cl2N4O

Molecular Weight: 371.23

Names and Identifiers

Canonical SMILES:  Nc1c2cc(-c3c(Cl)cccc3Cl)c(=O)[nH]c2nn1-c1ccccc1

Standard InChI:  InChI=1S/C18H12Cl2N4O/c19-13-7-4-8-14(20)15(13)11-9-12-16(21)24(10-5-2-1-3-6-10)23-17(12)22-18(11)25/h1-9H,21H2,(H,22,23,25)

Standard InChI Key:  ZORNRSWSCYEONN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170699

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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: 371.23

Molecular Weight (Monoisotopic): 370.0388

AlogP: 4.27

#Rotatable Bonds: 2

Polar Surface Area: 76.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.04

CX Basic pKa: ┄

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -1.01

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