2-Chlorodibenzo[b,f][1,4,5]thiadiazepine

ID: ALA3265395

Chembl Id: CHEMBL3265395

PubChem CID: 12946019

Max Phase: Preclinical

Molecular Formula: C12H7ClN2S

Molecular Weight: 246.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc2c(c1)Sc1ccccc1N=N2

Standard InChI:  InChI=1S/C12H7ClN2S/c13-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)14-15-10/h1-7H

Standard InChI Key:  CMSKBSYSOYCPBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3265395

   2-Chlorobenzo[c][5,1,2]benzothiadiazepine

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: 246.72

Molecular Weight (Monoisotopic): 246.0018

AlogP: 5.22

#Rotatable Bonds: ┄

Polar Surface Area: 24.72

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.53

Np Likeness Score: -1.03

References

1. González-Muñoz GC, Arce MP, Pérez C, Romero A, Villarroya M, López MG, Conde S, Rodríguez-Franco MI..  (2014)  Dibenzo[1,4,5]thiadiazepine: a hardly-known heterocyclic system with neuroprotective properties of potential usefulness in the treatment of neurodegenerative diseases.,  81  [PMID:24858540] [10.1016/j.ejmech.2014.04.075]

Source

Source(1):

• Scientific Literature