2-acetyl-3-amino-4-methyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

ID: ALA5175447

Chembl Id: CHEMBL5175447

PubChem CID: 168275371

Max Phase: Preclinical

Molecular Formula: C9H12N4O2

Molecular Weight: 208.22

Names and Identifiers

Canonical SMILES:  CC(=O)n1nc2c(c1N)C(C)CC(=O)N2

Standard InChI:  InChI=1S/C9H12N4O2/c1-4-3-6(15)11-9-7(4)8(10)13(12-9)5(2)14/h4H,3,10H2,1-2H3,(H,11,12,15)

Standard InChI Key:  SIMXEYITPXXPAR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175447

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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: 208.22

Molecular Weight (Monoisotopic): 208.0960

AlogP: 0.57

#Rotatable Bonds: ┄

Polar Surface Area: 90.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.16

CX Basic pKa: ┄

CX LogP: -0.07

CX LogD: -0.07

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.65

Np Likeness Score: -0.46

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