1-cyclopentyl-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-7-methyl-1H-indazole-6-carboxamide

ID: ALA3770104

Chembl Id: CHEMBL3770104

PubChem CID: 127029641

Max Phase: Preclinical

Molecular Formula: C22H26N4O2

Molecular Weight: 378.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(CNC(=O)c2ccc3cnn(C4CCCC4)c3c2C)c(=O)[nH]1

Standard InChI:  InChI=1S/C22H26N4O2/c1-13-10-14(2)25-22(28)19(13)12-23-21(27)18-9-8-16-11-24-26(20(16)15(18)3)17-6-4-5-7-17/h8-11,17H,4-7,12H2,1-3H3,(H,23,27)(H,25,28)

Standard InChI Key:  WEIMXAIORJYAGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770104

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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: 378.48

Molecular Weight (Monoisotopic): 378.2056

AlogP: 3.69

#Rotatable Bonds: 4

Polar Surface Area: 79.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.64

CX Basic pKa: 1.41

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.36

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