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

ID: ALA5183373

Chembl Id: CHEMBL5183373

PubChem CID: 168279808

Max Phase: Preclinical

Molecular Formula: C20H16Cl2N4O3

Molecular Weight: 431.28

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-n2nc3c(c2N)CC(c2c(Cl)cccc2Cl)C(=O)N3)cc1

Standard InChI:  InChI=1S/C20H16Cl2N4O3/c1-29-20(28)10-5-7-11(8-6-10)26-17(23)13-9-12(19(27)24-18(13)25-26)16-14(21)3-2-4-15(16)22/h2-8,12H,9,23H2,1H3,(H,24,25,27)

Standard InChI Key:  KQYZUVPKNBLAPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183373

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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: 431.28

Molecular Weight (Monoisotopic): 430.0599

AlogP: 3.83

#Rotatable Bonds: 3

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: 11.11

CX Basic pKa: 1.91

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -0.62

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