N-((6-(sec-Butyl)-4-methyl-2-oxo-1,2-dihydropyridin-3-yl)-methyl)-1-isopropyl-6-(6-(4-isopropylpiperazin-1-yl)pyridin-3-yl)-1H-indazole-4-carboxamide

ID: ALA4534613

PubChem CID: 155546955

Max Phase: Preclinical

Molecular Formula: C34H45N7O2

Molecular Weight: 583.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)c1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1

Standard InChI:  InChI=1S/C34H45N7O2/c1-8-23(6)30-15-24(7)28(34(43)38-30)19-36-33(42)27-16-26(17-31-29(27)20-37-41(31)22(4)5)25-9-10-32(35-18-25)40-13-11-39(12-14-40)21(2)3/h9-10,15-18,20-23H,8,11-14,19H2,1-7H3,(H,36,42)(H,38,43)

Standard InChI Key:  AZUUOJSKCXIOPT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4534613

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 583.78

Molecular Weight (Monoisotopic): 583.3635

AlogP: 5.65

#Rotatable Bonds: 9

Polar Surface Area: 99.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa: 8.06

CX LogP: 4.45

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: -1.54

References

1. Yang X, Li F, Konze KD, Meslamani J, Ma A, Brown PJ, Zhou MM, Arrowsmith CH, Kaniskan HÜ, Vedadi M, Jin J..  (2016)  Structure-Activity Relationship Studies for Enhancer of Zeste Homologue 2 (EZH2) and Enhancer of Zeste Homologue 1 (EZH1) Inhibitors.,  59  (16): [PMID:27468126] [10.1021/acs.jmedchem.6b00855]

Source

Source(1):

• Scientific Literature