1-(3,5-dichlorophenyl)-2-(perchlorocyclopenta-2,4-dien-1-ylidene)hydrazine

ID: ALA4078352

PubChem CID: 137652163

Max Phase: Preclinical

Molecular Formula: C11H4Cl6N2

Molecular Weight: 376.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  ClC1=C(Cl)C(Cl)=C(Cl)C1=NNc1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C11H4Cl6N2/c12-4-1-5(13)3-6(2-4)18-19-11-9(16)7(14)8(15)10(11)17/h1-3,18H

Standard InChI Key:  HKJZILMBCSNTNS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   37.5412   -6.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3584   -6.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6128   -6.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9498   -5.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2911   -6.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9486   -4.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6557   -4.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5138   -5.8182    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   39.3903   -5.8189    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.8380   -7.5088    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   37.0600   -7.5076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.6544   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3642   -3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3633   -2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6544   -1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9450   -2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9493   -3.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0705   -1.9091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   37.2352   -1.9191    0.0000 Cl  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
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4078352

   ---

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: 376.88

Molecular Weight (Monoisotopic): 373.8506

AlogP: 6.15

#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: 11.46

CX Basic pKa: 0.35

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -0.99

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