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6-(4-Pyridin-2-yl-piperazin-1-ylmethyl)-6,7-dihydro-5H-benzo[b]thiophen-4-one

ID: ALA159466

Chembl Id: CHEMBL159466

PubChem CID: 11023903

Max Phase: Preclinical

Molecular Formula: C18H21N3OS

Molecular Weight: 327.45

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2sccc21

Standard InChI: InChI=1S/C18H21N3OS/c22-16-11-14(12-17-15(16)4-10-23-17)13-20-6-8-21(9-7-20)18-3-1-2-5-19-18/h1-5,10,14H,6-9,11-13H2

Standard InChI Key: JCHGHOIRBKRLFX-UHFFFAOYSA-N

Parent:

ALA159466
6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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

Htr2a Serotonin 2a (5-HT2a) receptor (3540 Activities)

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

Htr2b Serotonin 2b (5-HT2b) receptor (321 Activities)

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

Htr2b Serotonin receptor 2a and 2b (5HT2A and 5HT2B) (71 Activities)

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

Htr2c Serotonin receptor 2a and 2c (5HT2A and 5HT2C) (162 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: 327.45	Molecular Weight (Monoisotopic): 327.1405	AlogP: 2.71	#Rotatable Bonds: 3
Polar Surface Area: 36.44	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.21	CX LogP: 2.95	CX LogD: 2.73
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.87	Np Likeness Score: -1.88

1. Brea J, Rodrigo J, Carrieri A, Sanz F, Cadavid MI, Enguix MJ, Villazón M, Mengod G, Caro Y, Masaguer CF, Raviña E, Centeno NB, Carotti A, Loza MI.. (2002) New serotonin 5-HT(2A), 5-HT(2B), and 5-HT(2C) receptor antagonists: synthesis, pharmacology, 3D-QSAR, and molecular modeling of (aminoalkyl)benzo and heterocycloalkanones., 45 (1): [PMID:11754579] [10.1021/jm011014y]

Source(1):