1-(Perchlorocyclopenta-2,4-dien-1-ylidene)-2-(m-tolyl)hydrazine

ID: ALA4059551

PubChem CID: 137637931

Max Phase: Preclinical

Molecular Formula: C12H8Cl4N2

Molecular Weight: 322.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)c1

Standard InChI:  InChI=1S/C12H8Cl4N2/c1-6-3-2-4-7(5-6)17-18-12-10(15)8(13)9(14)11(12)16/h2-5,17H,1H3

Standard InChI Key:  WSUIWWJGFCLCHM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.2840  -13.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012  -13.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556  -12.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926  -12.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339  -12.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914  -11.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985  -11.2869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566  -12.7437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1331  -12.7444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5808  -14.4343    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8028  -14.4331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3972  -10.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069  -10.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060   -9.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972   -8.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -9.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921  -10.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   -8.8345    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  1  2  0
  4  6  2  0
  6  7  1  0
  5  8  1  0
  3  9  1  0
  2 10  1  0
  1 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4059551

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 322.02

Molecular Weight (Monoisotopic): 319.9442

AlogP: 5.15

#Rotatable Bonds: 2

Polar Surface Area: 24.39

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.32

CX Basic pKa: 1.14

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.26

References

1. Lee J, Shi Y, Vega M, Yang Y, Gera J, Jung ME, Lichtenstein A..  (2017)  Structure-activity relationship study of small molecule inhibitors of the DEPTOR-mTOR interaction.,  27  (20): [PMID:28916338] [10.1016/j.bmcl.2017.09.002]

2.  (2018)  Inhibitors of mtor-deptor interactions and methods of use thereof, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data