1-(Perchlorocyclopenta-2,4-dien-1-ylidene)-2-phenylhydrazine

ID: ALA4064715

PubChem CID: 137636051

Max Phase: Preclinical

Molecular Formula: C11H6Cl4N2

Molecular Weight: 308.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  ClC1=C(Cl)C(Cl)=C(Cl)C1=NNc1ccccc1

Standard InChI:  InChI=1S/C11H6Cl4N2/c12-7-8(13)10(15)11(9(7)14)17-16-6-4-2-1-3-5-6/h1-5,16H

Standard InChI Key:  LFEQORQRZLZBJS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   25.8529   -6.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6701   -6.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9245   -6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2615   -5.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6028   -6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2603   -4.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9674   -4.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8255   -5.8430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.7020   -5.8437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.1497   -7.5335    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.3717   -7.5324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.9661   -3.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6758   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6749   -2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9661   -1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2567   -2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2610   -3.1640    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
M  END

Alternative Forms

1. Parent:

   

   ALA4064715

   ---

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: 308.00

Molecular Weight (Monoisotopic): 305.9285

AlogP: 4.85

#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: 12.26

CX Basic pKa: 0.99

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -0.94

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