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

ID: ALA5189970

Chembl Id: CHEMBL5189970

PubChem CID: 168283588

Max Phase: Preclinical

Molecular Formula: C21H21FN4O4

Molecular Weight: 412.42

Names and Identifiers

Canonical SMILES:  COc1cc(C2Cc3c(nn(-c4ccc(F)cc4)c3N)NC2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H21FN4O4/c1-28-16-8-11(9-17(29-2)18(16)30-3)14-10-15-19(23)26(25-20(15)24-21(14)27)13-6-4-12(22)5-7-13/h4-9,14H,10,23H2,1-3H3,(H,24,25,27)

Standard InChI Key:  NULRMHRBGQAPKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5189970

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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: 412.42

Molecular Weight (Monoisotopic): 412.1547

AlogP: 2.90

#Rotatable Bonds: 5

Polar Surface Area: 100.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.12

CX Basic pKa: 1.93

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.47

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