3-Chloro-5,6-dihydro-5,6-di(3-dimethylamino)propionyldibenzo[b,f][1,4,5]thiadiazepine

ID: ALA3265401

Chembl Id: CHEMBL3265401

PubChem CID: 46219783

Max Phase: Preclinical

Molecular Formula: C22H27ClN4O2S

Molecular Weight: 447.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCC(=O)n1c2ccccc2sc2ccc(Cl)cc2n1C(=O)CCN(C)C

Standard InChI:  InChI=1S/C22H27ClN4O2S/c1-24(2)13-11-21(28)26-17-7-5-6-8-19(17)30-20-10-9-16(23)15-18(20)27(26)22(29)12-14-25(3)4/h5-10,15H,11-14H2,1-4H3

Standard InChI Key:  POZAFCASJJUQGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3265401

   1-[3-Chloro-5-[3-(dimethylamino)propanoyl]benzo[c][5,1,2]benzothiadiazepin-6-yl]-3-(dimethylamino)propan-1-one

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: 447.00

Molecular Weight (Monoisotopic): 446.1543

AlogP: 4.62

#Rotatable Bonds: 6

Polar Surface Area: 50.48

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.02

CX LogP: 3.33

CX LogD: 0.66

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.04

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