1-Cyclohexyl-2-(perchlorocyclopenta-2,4-dien-1-ylidene)hydrazine

ID: ALA4102598

PubChem CID: 137656720

Max Phase: Preclinical

Molecular Formula: C11H12Cl4N2

Molecular Weight: 314.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  ClC1=C(Cl)C(Cl)=C(Cl)C1=NNC1CCCCC1

Standard InChI:  InChI=1S/C11H12Cl4N2/c12-7-8(13)10(15)11(9(7)14)17-16-6-4-2-1-3-5-6/h6,16H,1-5H2

Standard InChI Key:  YBCAIRMUGUEHLO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   14.5402   -4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3615   -4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6159   -4.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9488   -3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2859   -4.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9475   -2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6588   -2.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5045   -3.8619    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3976   -3.8626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.8411   -5.5607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.0549   -5.5596    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.6575   -1.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3732   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3739   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6632    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9502   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9478   -1.1726    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  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4102598

   ---

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: 314.04

Molecular Weight (Monoisotopic): 311.9755

AlogP: 4.66

#Rotatable Bonds: 2

Polar Surface Area: 24.39

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.09

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -0.42

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