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

ID: ALA4524767

PubChem CID: 155538504

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)c1nn(C(C)C)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)ccc12

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

Standard InChI Key:  HUTDLUHCYMEVAS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524767

   ---

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: 4.39

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -1.49

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