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Compounds
ALA3265399

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

ID: ALA3265399

Chembl Id: CHEMBL3265399

PubChem CID: 46219781

Max Phase: Preclinical

Molecular Formula: C26H33ClN6O2S

Molecular Weight: 529.11

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1CCN(CC(=O)n2c3ccccc3sc3ccc(Cl)cc3n2C(=O)CN2CCN(C)CC2)CC1

Standard InChI: InChI=1S/C26H33ClN6O2S/c1-28-9-13-30(14-10-28)18-25(34)32-21-5-3-4-6-23(21)36-24-8-7-20(27)17-22(24)33(32)26(35)19-31-15-11-29(2)12-16-31/h3-8,17H,9-16,18-19H2,1-2H3

Standard InChI Key: REWZTZJXZHDSQK-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3265399
1-[3-Chloro-5-[2-(4-methylpiperazin-1-yl)acetyl]benzo[c][5,1,2]benzothiadiazepin-6-yl]-2-(4-methylpiperazin-1-yl)ethanone

Associated Targets(Human)

SH-SY5Y (11521 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ACHE Acetylcholinesterase (1035 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 529.11	Molecular Weight (Monoisotopic): 528.2074	AlogP: 3.21	#Rotatable Bonds: 4
Polar Surface Area: 56.96	Molecular Species: NEUTRAL	HBA: 9	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 7.44	CX LogP: 2.55	CX LogD: 2.17
Aromatic Rings: 3	Heavy Atoms: 36	QED Weighted: 0.52	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