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

ID: ALA4084658

PubChem CID: 137646346

Max Phase: Preclinical

Molecular Formula: C7H6Cl4N2

Molecular Weight: 259.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)N=C1C(Cl)=C(Cl)C(Cl)=C1Cl

Standard InChI:  InChI=1S/C7H6Cl4N2/c1-13(2)12-7-5(10)3(8)4(9)6(7)11/h1-2H3

Standard InChI Key:  GHRFWGHOYASJJG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    9.0881   -4.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053   -4.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1597   -4.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4967   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -4.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955   -2.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2026   -2.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -3.7794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9372   -3.7801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3849   -5.4699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6069   -5.4688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9109   -2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013   -1.5054    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
  7 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4084658

   ---

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: 259.95

Molecular Weight (Monoisotopic): 257.9285

AlogP: 3.30

#Rotatable Bonds: 1

Polar Surface Area: 15.60

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: -0.44

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