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

ID: ALA5186661

Chembl Id: CHEMBL5186661

PubChem CID: 168282684

Max Phase: Preclinical

Molecular Formula: C19H17FN4O2

Molecular Weight: 352.37

Names and Identifiers

Canonical SMILES:  COc1ccc(C2Cc3c(nn(-c4ccc(F)cc4)c3N)NC2=O)cc1

Standard InChI:  InChI=1S/C19H17FN4O2/c1-26-14-8-2-11(3-9-14)15-10-16-17(21)24(23-18(16)22-19(15)25)13-6-4-12(20)5-7-13/h2-9,15H,10,21H2,1H3,(H,22,23,25)

Standard InChI Key:  DEMGYXJAHPLTKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186661

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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: 352.37

Molecular Weight (Monoisotopic): 352.1336

AlogP: 2.88

#Rotatable Bonds: 3

Polar Surface Area: 82.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.12

CX Basic pKa: 1.93

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -0.75

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