4-Chloro-5,6-dihydro-5,6-di(piperidin-1-yl)acetyldibenzo[b,f][1,4,5]thiadiazepine

ID: ALA3265400

Chembl Id: CHEMBL3265400

PubChem CID: 46219782

Max Phase: Preclinical

Molecular Formula: C26H31ClN4O2S

Molecular Weight: 499.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCCCC1)n1c2ccccc2sc2cccc(Cl)c2n1C(=O)CN1CCCCC1

Standard InChI:  InChI=1S/C26H31ClN4O2S/c27-20-10-9-13-23-26(20)31(25(33)19-29-16-7-2-8-17-29)30(21-11-3-4-12-22(21)34-23)24(32)18-28-14-5-1-6-15-28/h3-4,9-13H,1-2,5-8,14-19H2

Standard InChI Key:  BQXXYMRLOQZJAJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3265400

   1-[4-Chloro-5-(2-piperidin-1-ylacetyl)benzo[c][5,1,2]benzothiadiazepin-6-yl]-2-piperidin-1-ylethanone

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: 499.08

Molecular Weight (Monoisotopic): 498.1856

AlogP: 5.69

#Rotatable Bonds: 4

Polar Surface Area: 50.48

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.69

CX LogP: 4.56

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.13

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