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

ID: ALA5186334

Chembl Id: CHEMBL5186334

PubChem CID: 168282247

Max Phase: Preclinical

Molecular Formula: C15H16N4O3

Molecular Weight: 300.32

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CC(=O)Nc3nn(C(C)=O)c(N)c32)cc1

Standard InChI:  InChI=1S/C15H16N4O3/c1-8(20)19-14(16)13-11(7-12(21)17-15(13)18-19)9-3-5-10(22-2)6-4-9/h3-6,11H,7,16H2,1-2H3,(H,17,18,21)

Standard InChI Key:  XMDJGTNKBJTPPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186334

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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: 300.32

Molecular Weight (Monoisotopic): 300.1222

AlogP: 1.61

#Rotatable Bonds: 2

Polar Surface Area: 99.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.14

CX Basic pKa: ┄

CX LogP: 0.91

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.52

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