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

ID: ALA4539055

PubChem CID: 155549667

Max Phase: Preclinical

Molecular Formula: C34H45N7O2

Molecular Weight: 583.78

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H45N7O2/c1-8-9-24-16-23(4)38-33(43)28(24)20-36-32(42)27-17-26(18-30-29(27)21-37-41(30)34(5,6)7)25-10-11-31(35-19-25)40-14-12-39(13-15-40)22(2)3/h10-11,16-19,21-22H,8-9,12-15,20H2,1-7H3,(H,36,42)(H,38,43)

Standard InChI Key:  NXPGSQBHPODEJC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539055

   ---

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: 5.26

#Rotatable Bonds: 8

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: 11.63

CX Basic pKa: 8.06

CX LogP: 4.29

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -1.56

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