Methyl 4-(3-amino-4-(4-methoxyphenyl)-6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-2-yl)benzoate

ID: ALA5170342

Chembl Id: CHEMBL5170342

PubChem CID: 168270302

Max Phase: Preclinical

Molecular Formula: C21H20N4O4

Molecular Weight: 392.42

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-n2nc3c(c2N)C(c2ccc(OC)cc2)CC(=O)N3)cc1

Standard InChI:  InChI=1S/C21H20N4O4/c1-28-15-9-5-12(6-10-15)16-11-17(26)23-20-18(16)19(22)25(24-20)14-7-3-13(4-8-14)21(27)29-2/h3-10,16H,11,22H2,1-2H3,(H,23,24,26)

Standard InChI Key:  PEYLWAYQXYSRAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170342

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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: 392.42

Molecular Weight (Monoisotopic): 392.1485

AlogP: 2.72

#Rotatable Bonds: 4

Polar Surface Area: 108.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.20

CX Basic pKa: 1.87

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -0.66

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