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

ID: ALA5186961

Chembl Id: CHEMBL5186961

PubChem CID: 168278905

Max Phase: Preclinical

Molecular Formula: C14H14N4O2

Molecular Weight: 270.29

Names and Identifiers

Canonical SMILES:  CC1CC(=O)Nc2nn(C(=O)c3ccccc3)c(N)c21

Standard InChI:  InChI=1S/C14H14N4O2/c1-8-7-10(19)16-13-11(8)12(15)18(17-13)14(20)9-5-3-2-4-6-9/h2-6,8H,7,15H2,1H3,(H,16,17,19)

Standard InChI Key:  OKYPKJIWMOXCTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186961

   ---

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: 270.29

Molecular Weight (Monoisotopic): 270.1117

AlogP: 1.60

#Rotatable Bonds: 1

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: 1.79

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: -0.72

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