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1-[4-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-butyl]-3,3-dimethyl-piperidine

ID: ALA128358

Chembl Id: CHEMBL128358

PubChem CID: 10595029

Max Phase: Preclinical

Molecular Formula: C22H35NO

Molecular Weight: 329.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cccc2c1CCCC2CCCCN1CCCC(C)(C)C1

Standard InChI: InChI=1S/C22H35NO/c1-22(2)14-8-16-23(17-22)15-5-4-9-18-10-6-12-20-19(18)11-7-13-21(20)24-3/h7,11,13,18H,4-6,8-10,12,14-17H2,1-3H3

Standard InChI Key: WEUUSZNKIJMTMI-UHFFFAOYSA-N

Parent:

ALA128358
1-[4-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-butyl]-3,3-dimethyl-piperidine

Sigmar1 Sigma opioid receptor (1607 Activities)

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

SIGMAR1 Sigma-1 receptor (3326 Activities)

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

EBP 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (132 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: 329.53	Molecular Weight (Monoisotopic): 329.2719	AlogP: 5.41	#Rotatable Bonds: 6
Polar Surface Area: 12.47	Molecular Species: BASE	HBA: 2	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 10.01	CX LogP: 5.75	CX LogD: 3.20
Aromatic Rings: 1	Heavy Atoms: 24	QED Weighted: 0.65	Np Likeness Score: 0.09

1. Berardi F, Santoro S, Perrone R, Tortorella V, Govoni S, Lucchi L.. (1998) N-[omega-(Tetralin-1-yl)alkyl] derivatives of 3,3-dimethylpiperidine are highly potent and selective sigma1 or sigma2 ligands., 41 (21): [PMID:9767631] [10.1021/jm970692a]
2. Ferorelli S, Abate C, Pedone MP, Colabufo NA, Contino M, Perrone R, Berardi F.. (2011) Synthesis and binding assays of novel 3,3-dimethylpiperidine derivatives with various lipophilicities as σ₁ receptor ligands., 19 (24): [PMID:22075234] [10.1016/j.bmc.2011.10.023]

Source(1):