6-(6-(4-Isopropylpiperazin-1-yl)pyridin-3-yl)-1-methyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-1H-indazole-4-carboxamide

ID: ALA4539350

PubChem CID: 155550181

Max Phase: Preclinical

Molecular Formula: C31H39N7O2

Molecular Weight: 541.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C

Standard InChI:  InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-36(28)5)23-8-9-29(32-17-23)38-12-10-37(11-13-38)20(2)3/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)

Standard InChI Key:  OHWWUUHBEKWMEF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4539350

   ---

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: 541.70

Molecular Weight (Monoisotopic): 541.3165

AlogP: 4.04

#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: 11.63

CX Basic pKa: 8.06

CX LogP: 3.23

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -1.62

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