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

ID: ALA3259875

Chembl Id: CHEMBL3259875

PubChem CID: 46219784

Max Phase: Preclinical

Molecular Formula: C28H35ClN4O2S

Molecular Weight: 527.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCN1CCCCC1)n1c2ccccc2sc2ccc(Cl)cc2n1C(=O)CCN1CCCCC1

Standard InChI:  InChI=1S/C28H35ClN4O2S/c29-22-11-12-26-24(21-22)33(28(35)14-20-31-17-7-2-8-18-31)32(23-9-3-4-10-25(23)36-26)27(34)13-19-30-15-5-1-6-16-30/h3-4,9-12,21H,1-2,5-8,13-20H2

Standard InChI Key:  SXNRIIWYGZDKOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3259875

   1-[3-Chloro-5-(3-piperidin-1-ylpropanoyl)benzo[c][5,1,2]benzothiadiazepin-6-yl]-3-piperidin-1-ylpropan-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: 527.13

Molecular Weight (Monoisotopic): 526.2169

AlogP: 6.47

#Rotatable Bonds: 6

Polar Surface Area: 50.48

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.32

CX LogP: 5.03

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.06

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