N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-methyl-6-(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

ID: ALA3769561

Chembl Id: CHEMBL3769561

PubChem CID: 68351147

Max Phase: Preclinical

Molecular Formula: C25H32N6O2

Molecular Weight: 448.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(CNC(=O)c2cc(C3=CC(C)(C)NC(C)(C)C3)nc3c2cnn3C)c(=O)[nH]1

Standard InChI:  InChI=1S/C25H32N6O2/c1-14-8-15(2)28-23(33)18(14)12-26-22(32)17-9-20(29-21-19(17)13-27-31(21)7)16-10-24(3,4)30-25(5,6)11-16/h8-10,13,30H,11-12H2,1-7H3,(H,26,32)(H,28,33)

Standard InChI Key:  MYAWTCZOHZPHSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3769561

   N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyrazolo[3,4-b]pyridine-4-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 448.57

Molecular Weight (Monoisotopic): 448.2587

AlogP: 3.14

#Rotatable Bonds: 4

Polar Surface Area: 104.70

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.64

CX Basic pKa: 9.82

CX LogP: 1.41

CX LogD: -0.85

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.40

References

1. Kuntz KW, Campbell JE, Keilhack H, Pollock RM, Knutson SK, Porter-Scott M, Richon VM, Sneeringer CJ, Wigle TJ, Allain CJ, Majer CR, Moyer MP, Copeland RA, Chesworth R..  (2016)  The Importance of Being Me: Magic Methyls, Methyltransferase Inhibitors, and the Discovery of Tazemetostat.,  59  (4): [PMID:26769278] [10.1021/acs.jmedchem.5b01501]

Source

Source(1):

• Scientific Literature