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

ID: ALA4532174

PubChem CID: 139211326

Max Phase: Preclinical

Molecular Formula: C31H39N7O2

Molecular Weight: 541.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1

Standard InChI:  InChI=1S/C31H39N7O2/c1-19(2)36-9-11-37(12-10-36)29-8-7-23(16-32-29)24-14-25(27-18-34-38(20(3)4)28(27)15-24)30(39)33-17-26-21(5)13-22(6)35-31(26)40/h7-8,13-16,18-20H,9-12,17H2,1-6H3,(H,33,39)(H,35,40)

Standard InChI Key:  XHJAGCFBPKQPDU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.0819   -6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3003   -6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016   -6.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8827   -6.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8625   -7.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5612   -7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2801   -7.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6177   -5.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9190   -4.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1275   -8.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2964   -8.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -8.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -9.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601  -10.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -9.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466  -10.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264  -10.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2840   -8.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -8.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0919   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0717   -3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703   -4.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4851   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8067   -2.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3932   -2.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2201   -2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501   -4.8975    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
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  5 10  1  0
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 17 18  1  0
 13 18  2  0
 19 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 25 26  1  0
 25 27  1  0
 22 25  1  0
 17 19  1  0
  7 14  1  0
 28 29  1  0
 28 30  1  0
  1 28  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  1  0
 32 38  2  0
 36 39  1  0
 34 40  1  0
 31 33  1  0
 12 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4532174

   ---

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: 541.70

Molecular Weight (Monoisotopic): 541.3165

AlogP: 4.44

#Rotatable Bonds: 7

Polar Surface Area: 99.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa: 8.06

CX LogP: 3.12

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -1.77

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]

2. Lu D, Wang C, Qu L, Yin F, Li S, Luo H, Zhang Y, Liu X, Chen X, Luo Z, Cui N, Kong L, Wang X..  (2022)  Histone Deacetylase and Enhancer of Zeste Homologue 2 Dual Inhibitors Presenting a Synergistic Effect for the Treatment of Hematological Malignancies.,  65  (19.0): [PMID:36153841] [10.1021/acs.jmedchem.2c00673]

3. Tomaselli D, Mautone N, Mai A, Rotili D..  (2020)  Recent advances in epigenetic proteolysis targeting chimeras (Epi-PROTACs).,  207  [PMID:32871345] [10.1016/j.ejmech.2020.112750]

4. Sun D, Zhang J, Dong G, He S, Sheng C..  (2022)  Blocking Non-enzymatic Functions by PROTAC-Mediated Targeted Protein Degradation.,  65  (21.0): [PMID:36306471] [10.1021/acs.jmedchem.2c01159]

Source

Source(1):

• Scientific Literature