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

ID: ALA4533229

PubChem CID: 155547180

Max Phase: Preclinical

Molecular Formula: C26H36N6O2

Molecular Weight: 464.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(N2CCCNCC2)cc2c1cnn2C(C)C

Standard InChI:  InChI=1S/C26H36N6O2/c1-5-7-19-12-18(4)30-26(34)22(19)15-28-25(33)21-13-20(31-10-6-8-27-9-11-31)14-24-23(21)16-29-32(24)17(2)3/h12-14,16-17,27H,5-11,15H2,1-4H3,(H,28,33)(H,30,34)

Standard InChI Key:  ZBMXBJZKOIFKKZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   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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    9.8363   -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
   10.5451   -5.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   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
    8.4096   -8.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7098   -8.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -8.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598   -9.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469  -10.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094   -9.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -9.1869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  1 25  1  0
 25 26  1  0
 25 27  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 31 32  1  0
  7 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4533229

   ---

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: 464.61

Molecular Weight (Monoisotopic): 464.2900

AlogP: 3.30

#Rotatable Bonds: 7

Polar Surface Area: 95.05

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.64

CX Basic pKa: 9.64

CX LogP: 1.79

CX LogD: -0.32

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.32

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