SID99355980

ID: ALA1898589

Cas Number: 17581-52-1

PubChem CID: 277512

Max Phase: Preclinical

Molecular Formula: C5H2Cl4N2

Molecular Weight: 231.90

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C5H2Cl4N2/c6-1-2(7)4(9)5(11-10)3(1)8/h10H2

Standard InChI Key:  WFSIMDXRURSONJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.3215    0.1163    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    0.1163    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -1.5907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -1.5907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    1.1712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    1.5837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2  8  1  0
  3 10  1  0
  4 11  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1898589

   (2,3,4,5-Tetrachlorocyclopenta-2,4-dien-1-ylidene)hydrazine

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: 231.90

Molecular Weight (Monoisotopic): 229.8972

AlogP: 2.69

#Rotatable Bonds: ┄

Polar Surface Area: 38.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.51

Np Likeness Score: -0.46

References

1. PubChem BioAssay data set, 

2. 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]

3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]

4.  (2018)  Inhibitors of mtor-deptor interactions and methods of use thereof, 

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data
• CO-ADD antimicrobial screening data