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

ID: ALA4090953

PubChem CID: 137644732

Max Phase: Preclinical

Molecular Formula: C11H5Cl4FN2

Molecular Weight: 325.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccccc1NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl

Standard InChI:  InChI=1S/C11H5Cl4FN2/c12-7-8(13)10(15)11(9(7)14)18-17-6-4-2-1-3-5(6)16/h1-4,17H

Standard InChI Key:  LQZJWYWVDMPEKH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   15.6545  -14.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4717  -14.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7261  -13.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0631  -13.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4044  -13.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0619  -12.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7690  -11.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6271  -13.2390    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5037  -13.2397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9513  -14.9295    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1734  -14.9284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7677  -10.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4775  -10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4766   -9.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7677   -9.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0583   -9.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0627  -10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1853  -10.9639    0.0000 F   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
 13 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4090953

   ---

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: 325.99

Molecular Weight (Monoisotopic): 323.9191

AlogP: 4.99

#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: 9.96

CX Basic pKa: 0.51

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.33

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