N-((6-Ethyl-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: ALA4483642

PubChem CID: 155540351

Max Phase: Preclinical

Molecular Formula: C32H41N7O2

Molecular Weight: 555.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1

Standard InChI:  InChI=1S/C32H41N7O2/c1-7-25-14-22(6)27(32(41)36-25)18-34-31(40)26-15-24(16-29-28(26)19-35-39(29)21(4)5)23-8-9-30(33-17-23)38-12-10-37(11-13-38)20(2)3/h8-9,14-17,19-21H,7,10-13,18H2,1-6H3,(H,34,40)(H,36,41)

Standard InChI Key:  DXEUMMSHTGEMKJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 39 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483642

   ---

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: 555.73

Molecular Weight (Monoisotopic): 555.3322

AlogP: 4.70

#Rotatable Bonds: 8

Polar Surface Area: 99.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.61

CX Basic pKa: 8.06

CX LogP: 3.64

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.65

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