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

ID: ALA3770081

Chembl Id: CHEMBL3770081

PubChem CID: 68350990

Max Phase: Preclinical

Molecular Formula: C26H34N6O2

Molecular Weight: 462.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C3=CC(C)(C)NC(C)(C)C3)nc21

Standard InChI:  InChI=1S/C26H34N6O2/c1-8-32-22-20(14-28-32)18(23(33)27-13-19-15(2)9-16(3)29-24(19)34)10-21(30-22)17-11-25(4,5)31-26(6,7)12-17/h9-11,14,31H,8,12-13H2,1-7H3,(H,27,33)(H,29,34)

Standard InChI Key:  QVLGNIMXOMKDTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770081

   N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethyl-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: 462.60

Molecular Weight (Monoisotopic): 462.2743

AlogP: 3.62

#Rotatable Bonds: 5

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: 1.76

CX LogD: -0.50

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.46

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