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

ID: ALA4535507

PubChem CID: 155547840

Max Phase: Preclinical

Molecular Formula: C27H30N4O2

Molecular Weight: 442.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccccc2)cc2c1cnn2C(C)C

Standard InChI:  InChI=1S/C27H30N4O2/c1-5-9-20-12-18(4)30-27(33)23(20)15-28-26(32)22-13-21(19-10-7-6-8-11-19)14-25-24(22)16-29-31(25)17(2)3/h6-8,10-14,16-17H,5,9,15H2,1-4H3,(H,28,32)(H,30,33)

Standard InChI Key:  LBYHANKVZKWUOG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.3053   -8.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7875   -7.8664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3135   -7.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5339   -7.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1164   -8.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217   -8.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5304   -8.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8363   -6.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311   -5.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5486   -4.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2650   -3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9737   -3.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9591   -5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6643   -6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3772   -5.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5597   -3.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3919   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   -9.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035   -8.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6983   -8.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895   -8.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819   -9.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -9.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5150   -9.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3041   -9.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365   -9.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  1  9  1  0
  4  9  2  0
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  5 10  1  0
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 15 16  2  0
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 18 19  1  0
 14 19  1  0
 20 21  1  0
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 16 20  1  0
 14 23  2  0
 18 24  1  0
 13 15  1  0
 12 13  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
  7 26  1  0
  1 31  1  0
 31 32  1  0
 31 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535507

   ---

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: 442.56

Molecular Weight (Monoisotopic): 442.2369

AlogP: 5.16

#Rotatable Bonds: 7

Polar Surface Area: 79.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.63

CX Basic pKa: 0.62

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.18

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