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

ID: ALA5171191

Chembl Id: CHEMBL5171191

PubChem CID: 168268904

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N4O

Molecular Weight: 387.27

Names and Identifiers

Canonical SMILES:  CN1C(=O)C(c2c(Cl)cccc2Cl)Cc2c1nn(-c1ccccc1)c2N

Standard InChI:  InChI=1S/C19H16Cl2N4O/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/h2-9,12H,10,22H2,1H3

Standard InChI Key:  UDPWFZAOHJECTH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171191

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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: 387.27

Molecular Weight (Monoisotopic): 386.0701

AlogP: 4.06

#Rotatable Bonds: 2

Polar Surface Area: 64.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.84

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -0.81

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