1-(Cyclobutylmethyl)-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: ALA4521620

PubChem CID: 155542713

Max Phase: Preclinical

Molecular Formula: C35H45N7O2

Molecular Weight: 595.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2CC1CCC1

Standard InChI:  InChI=1S/C35H45N7O2/c1-5-7-26-16-24(4)39-35(44)30(26)20-37-34(43)29-17-28(18-32-31(29)21-38-42(32)22-25-8-6-9-25)27-10-11-33(36-19-27)41-14-12-40(13-15-41)23(2)3/h10-11,16-19,21,23,25H,5-9,12-15,20,22H2,1-4H3,(H,37,43)(H,39,44)

Standard InChI Key:  QLRLTTGKLQTUQV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 44 49  0  0  0  0  0  0  0  0999 V2000
   11.1022   -7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8554   -7.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3376   -6.5126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636   -5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0841   -6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -5.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701   -6.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6666   -6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806   -6.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3865   -4.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6812   -4.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0952   -4.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0987   -3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151   -2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   -3.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5169   -3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2256   -3.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2291   -2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239   -2.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5092   -4.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2145   -4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9274   -4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   -2.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9420   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9502   -8.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2484   -6.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -7.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -8.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373   -8.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233   -8.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180   -8.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093   -8.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -9.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -9.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -9.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -9.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894  -10.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9007   -8.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3399   -8.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0276   -8.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5861   -7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  1  0
  5 10  2  0
 11 12  2  0
 11 13  1  0
  6 11  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  1  0
 21 22  1  0
 22 23  1  0
 17 21  1  0
 15 24  2  0
 19 25  1  0
 14 16  1  0
 13 14  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 38 39  1  0
 38 40  1  0
 35 38  1  0
 30 32  1  0
  8 27  1  0
  2  1  1  0
  1 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521620

   ---

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: 595.79

Molecular Weight (Monoisotopic): 595.3635

AlogP: 5.31

#Rotatable Bonds: 10

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: 4.46

CX LogD: 3.71

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: -1.53

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