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1-(3-Phenylpropyl)-4-(3-pyridyl)piperazine

ID: ALA1090909

Chembl Id: CHEMBL1090909

PubChem CID: 46886238

Max Phase: Preclinical

Molecular Formula: C18H23N3

Molecular Weight: 281.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: c1ccc(CCCN2CCN(c3cccnc3)CC2)cc1

Standard InChI: InChI=1S/C18H23N3/c1-2-6-17(7-3-1)8-5-11-20-12-14-21(15-13-20)18-9-4-10-19-16-18/h1-4,6-7,9-10,16H,5,8,11-15H2

Standard InChI Key: SENQJQAENBTXOV-UHFFFAOYSA-N

Sigmar1 Sigma opioid receptor (1607 Activities)

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

Chrna4 Neuronal acetylcholine receptor; alpha4/beta2 (3557 Activities)

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

Chrna4 Neuronal acetylcholine receptor; alpha4/beta4 (595 Activities)

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

Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)

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

Chrnb2 Neuronal acetylcholine receptor subunit alpha-4/beta-2 (22 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: 281.40	Molecular Weight (Monoisotopic): 281.1892	AlogP: 2.84	#Rotatable Bonds: 5
Polar Surface Area: 19.37	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.38	CX LogP: 3.17	CX LogD: 2.15
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.84	Np Likeness Score: -1.50

1. Stavitskaya L, Seminerio MJ, Matthews-Tsourounis MM, Matsumoto RR, Coop A.. (2010) The effect of the pyridyl nitrogen position in pyridylpiperazine sigma ligands., 20 (8): [PMID:20338757] [10.1016/j.bmcl.2010.02.087]
2. Bach TB, Jensen AA, Petersen JG, Sørensen TE, Della Volpe S, Liu J, Blaazer AR, van Muijlwijk-Koezen JE, Balle T, Frølund B.. (2015) Exploration of the molecular architecture of the orthosteric binding site in the α4β2 nicotinic acetylcholine receptor with analogs of 3-(dimethylamino)butyl dimethylcarbamate (DMABC) and 1-(pyridin-3-yl)-1,4-diazepane., 102 [PMID:26301559] [10.1016/j.ejmech.2015.07.024]

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