tert-Butyl 2-(perchlorocyclopenta-2,4-dien-1-ylidene)hydrazine-1-carboxylate

ID: ALA4070357

PubChem CID: 137638177

Max Phase: Preclinical

Molecular Formula: C10H10Cl4N2O2

Molecular Weight: 332.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl

Standard InChI:  InChI=1S/C10H10Cl4N2O2/c1-10(2,3)18-9(17)16-15-8-6(13)4(11)5(12)7(8)14/h1-3H3,(H,16,17)

Standard InChI Key:  SCJUUVLVQVRXKW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.8300  -29.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514  -29.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057  -28.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386  -27.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799  -28.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374  -26.9673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486  -26.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985  -28.0186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1309  -29.7174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3447  -29.7162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9474  -25.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827  -28.0176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6545  -25.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390  -25.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532  -24.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603  -24.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449  -24.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460  -23.6903    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
  2  9  1  0
  1 10  1  0
  7 11  1  0
  3 12  1  0
 11 13  1  0
 11 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4070357

   ---

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: 332.01

Molecular Weight (Monoisotopic): 329.9496

AlogP: 4.26

#Rotatable Bonds: 1

Polar Surface Area: 50.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.43

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -0.88

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