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

ID: ALA4092413

PubChem CID: 137653204

Max Phase: Preclinical

Molecular Formula: C9H10Cl4N2

Molecular Weight: 288.01

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C9H10Cl4N2/c1-9(2,3)15-14-8-6(12)4(10)5(11)7(8)13/h15H,1-3H3

Standard InChI Key:  SPAYNHKSYSEQSJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   20.6072   -5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4244   -5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6788   -4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0158   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3571   -4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0146   -3.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7217   -2.8137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5798   -4.2705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.4563   -4.2712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.9040   -5.9611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.1260   -5.9599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.7204   -1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4275   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0121   -1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7133   -1.1763    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
 12 13  1  0
 12 14  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4092413

   ---

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: 288.01

Molecular Weight (Monoisotopic): 285.9598

AlogP: 4.12

#Rotatable Bonds: 1

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: ┄

CX Basic pKa: ┄

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.72

Np Likeness Score: -0.47

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