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2-Ethyl-5-(1-methyl-pyrrolidin-2-yl)-pyridine

ID: ALA103225

Chembl Id: CHEMBL103225

PubChem CID: 14150928

Max Phase: Preclinical

Molecular Formula: C12H18N2

Molecular Weight: 190.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCc1ccc(C2CCCN2C)cn1

Standard InChI: InChI=1S/C12H18N2/c1-3-11-7-6-10(9-13-11)12-5-4-8-14(12)2/h6-7,9,12H,3-5,8H2,1-2H3

Standard InChI Key: WQDQDLHATTVJSW-UHFFFAOYSA-N

Chrnb2 Neuronal nicotinic acetylcholine receptor (20 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 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

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: 190.29	Molecular Weight (Monoisotopic): 190.1470	AlogP: 2.41	#Rotatable Bonds: 2
Polar Surface Area: 16.13	Molecular Species: NEUTRAL	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.49	CX LogP: 1.99	CX LogD: 0.87
Aromatic Rings: 1	Heavy Atoms: 14	QED Weighted: 0.71	Np Likeness Score: -0.14

1. Dukat M, El-Zahabi M, Ferretti G, Damaj MI, Martin BR, Young R, Glennon RA.. (2002) (-)6-n-Propylnicotine antagonizes the antinociceptive effects of (-)nicotine., 12 (20): [PMID:12270194] [10.1016/s0960-894x(02)00614-5]
2. Ramunno A, Dukat M, Lee M, Young R, El-Zahabi M, Damaj MI, Martin B, Glennon RA.. (2005) 6-(2-Phenylethyl)nicotine: a novel nicotinic cholinergic receptor ligand., 15 (13): [PMID:15925512] [10.1016/j.bmcl.2005.04.072]

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