1-Isopropyl-6-(6-(4-isopropylpiperazin-1-yl)pyridin-3-yl)-N-((1-methyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinolin-4-yl)methyl)-1H-indazole-4-carboxamide

ID: ALA4538520

PubChem CID: 155548936

Max Phase: Preclinical

Molecular Formula: C34H43N7O2

Molecular Weight: 581.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c2c1CCCC2

Standard InChI:  InChI=1S/C34H43N7O2/c1-21(2)39-12-14-40(15-13-39)32-11-10-24(18-35-32)25-16-28(29-20-37-41(22(3)4)31(29)17-25)33(42)36-19-30-27-9-7-6-8-26(27)23(5)38-34(30)43/h10-11,16-18,20-22H,6-9,12-15,19H2,1-5H3,(H,36,42)(H,38,43)

Standard InChI Key:  QDDGVKYTJWRECS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 43 48  0  0  0  0  0  0  0  0999 V2000
   11.7387   -7.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2334   -6.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7724   -6.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921   -5.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732   -6.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -7.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706   -7.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3082   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6095   -4.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0271   -4.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -8.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8382   -7.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -7.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -7.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -8.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031   -8.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855   -8.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -8.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -8.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -9.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505   -9.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694   -9.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -9.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168  -10.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -9.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9744   -8.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3844   -8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7707   -8.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432   -3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7621   -3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1958   -2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4971   -2.2777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836   -2.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9130   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1756   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4593   -3.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4408   -4.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1366   -5.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8529   -4.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733   -3.9393    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
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  5 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  1  0
 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 39  2  0
 38 34  2  0
 34 35  1  0
 32 35  1  0
 32 36  2  0
 31 33  1  0
 12 31  1  0
 34 37  1  0
 38 39  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538520

   ---

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: 581.77

Molecular Weight (Monoisotopic): 581.3478

AlogP: 5.02

#Rotatable Bonds: 7

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: 11.88

CX Basic pKa: 8.06

CX LogP: 3.78

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.32

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