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

ID: ALA4521009

PubChem CID: 155542586

Max Phase: Preclinical

Molecular Formula: C33H43N7O2

Molecular Weight: 569.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2nn(C(C)C)cc12

Standard InChI:  InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)36-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-40(37-30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,36,42)

Standard InChI Key:  WFTXZGRJBDEXSD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4521009

   ---

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: 569.75

Molecular Weight (Monoisotopic): 569.3478

AlogP: 5.09

#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: 11.63

CX Basic pKa: 8.06

CX LogP: 4.36

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -1.46

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