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2,2-Dimethyl-3-{4-[4-(3-methylsulfanyl-phenyl)-piperazin-1-yl]-butyl}-thiazolidin-4-one

ID: ALA131307

Chembl Id: CHEMBL131307

PubChem CID: 10834424

Max Phase: Preclinical

Molecular Formula: C20H31N3OS2

Molecular Weight: 393.62

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSc1cccc(N2CCN(CCCCN3C(=O)CSC3(C)C)CC2)c1

Standard InChI: InChI=1S/C20H31N3OS2/c1-20(2)23(19(24)16-26-20)10-5-4-9-21-11-13-22(14-12-21)17-7-6-8-18(15-17)25-3/h6-8,15H,4-5,9-14,16H2,1-3H3

Standard InChI Key: PGGVCCGESXXUMZ-UHFFFAOYSA-N

Parent:

ALA131307
2,2-Dimethyl-3-{4-[4-(3-methylsulfanyl-phenyl)-piperazin-1-yl]-butyl}-thiazolidin-4-one

Drd2 Dopamine D2 receptor (7893 Activities)

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

Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)

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

Htr1a Serotonin 1a (5-HT1a) receptor (8655 Activities)

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

Htr2b Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor (105 Activities)

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

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

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

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

Molecular Weight: 393.62	Molecular Weight (Monoisotopic): 393.1909	AlogP: 3.62	#Rotatable Bonds: 7
Polar Surface Area: 26.79	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.12	CX LogP: 3.10	CX LogD: 2.30
Aromatic Rings: 1	Heavy Atoms: 26	QED Weighted: 0.52	Np Likeness Score: -1.30

1. Hrib NJ, Jurcak JG, Bregna DE, Burgher KL, Hartman HB, Kafka S, Kerman LL, Kongsamut S, Roehr JE, Szewczak MR, Woods-Kettelberger AT, Corbett R.. (1996) Structure-activity relationships of a series of novel (piperazinylbutyl)thiazolidinone antipsychotic agents related to 3-[4-[4-(6-fluorobenzo[b]thien-3-yl)-1-piperazinyl]butyl]-2,5,5- trimethyl-4-thiazolidinone maleate., 39 (20): [PMID:8831770] [10.1021/jm960268u]

Source(1):