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

ID: ALA4090045

PubChem CID: 137641474

Max Phase: Preclinical

Molecular Formula: C11H5Cl4FN2

Molecular Weight: 325.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1

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

Standard InChI Key:  CNZFEYMMCDLDIL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   21.8743  -14.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6915  -14.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9458  -14.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2829  -13.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6241  -14.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2816  -12.7160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9887  -12.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8468  -13.7631    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.7234  -13.7639    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.1710  -15.4537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.3931  -15.4525    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.9875  -11.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6972  -11.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6963  -10.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9874   -9.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2780  -10.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2824  -11.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9851   -9.0378    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
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4090045

   ---

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: 12.33

CX Basic pKa: 0.60

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.32

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