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

ID: ALA5187077

Chembl Id: CHEMBL5187077

PubChem CID: 168282715

Max Phase: Preclinical

Molecular Formula: C18H12Cl2F2N4O

Molecular Weight: 409.22

Names and Identifiers

Canonical SMILES:  Nc1c2c(nn1-c1ccc(F)c(F)c1)NC(=O)C(c1c(Cl)cccc1Cl)C2

Standard InChI:  InChI=1S/C18H12Cl2F2N4O/c19-11-2-1-3-12(20)15(11)9-7-10-16(23)26(25-17(10)24-18(9)27)8-4-5-13(21)14(22)6-8/h1-6,9H,7,23H2,(H,24,25,27)

Standard InChI Key:  SDFDATBYZZAOJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187077

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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: 409.22

Molecular Weight (Monoisotopic): 408.0356

AlogP: 4.32

#Rotatable Bonds: 2

Polar Surface Area: 72.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.11

CX Basic pKa: 1.92

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.18

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