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

ID: ALA5172180

Chembl Id: CHEMBL5172180

PubChem CID: 168269643

Max Phase: Preclinical

Molecular Formula: C14H14Cl2N4O

Molecular Weight: 325.20

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H14Cl2N4O/c1-19-13-8(12(17)20(2)18-13)6-7(14(19)21)11-9(15)4-3-5-10(11)16/h3-5,7H,6,17H2,1-2H3

Standard InChI Key:  PPBUARVEUHNGNZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172180

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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: 325.20

Molecular Weight (Monoisotopic): 324.0545

AlogP: 2.61

#Rotatable Bonds: 1

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: 2.43

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -0.66

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