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3-(2-phenyl-2-(piperazin-1-yl)ethyl)phenol

ID: ALA210026

Chembl Id: CHEMBL210026

Cas Number: 61311-64-6

PubChem CID: 13904714

Max Phase: Preclinical

Molecular Formula: C18H22N2O

Molecular Weight: 282.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Oc1cccc(CC(c2ccccc2)N2CCNCC2)c1

Standard InChI: InChI=1S/C18H22N2O/c21-17-8-4-5-15(13-17)14-18(16-6-2-1-3-7-16)20-11-9-19-10-12-20/h1-8,13,18-19,21H,9-12,14H2

Standard InChI Key: VPNYIGJUQBPBMU-UHFFFAOYSA-N

Parent:

ALA210026
3-(2-Phenyl-2-(piperazin-1-yl)ethyl)phenol
Alternative Forms:

ALA210026
3-(2-Phenyl-2-piperazin-1-ylethyl)phenol;dihydrochloride

SLC6A3 Tclin Monoamine transporters; Norepinephrine & dopamine (216 Activities)

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

SLC6A4 Tclin Monoamine transporters; serotonin & dopamine (417 Activities)

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

SLC6A3 Tclin Dopamine transporter (10535 Activities)

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

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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

SLC6A4 Tclin Serotonin transporter (12625 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: 282.39	Molecular Weight (Monoisotopic): 282.1732	AlogP: 2.58	#Rotatable Bonds: 4
Polar Surface Area: 35.50	Molecular Species: BASE	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.14	CX Basic pKa: 9.23	CX LogP: 2.80	CX LogD: 1.26
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.90	Np Likeness Score: -0.37

1. Jonathan Fray M, Bish G, Brown AD, Fish PV, Stobie A, Wakenhut F, Whitlock GA.. (2006) N-(1,2-diphenylethyl)piperazines: a new class of dual serotonin/noradrenaline reuptake inhibitor., 16 (16): [PMID:16750359] [10.1016/j.bmcl.2006.05.051]

Source(1):