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2-(pyrimidin-5-ylmethyl)quinuclidine bis(2,2,2-trifluoroacetate)

ID: ALA1783882

Chembl Id: CHEMBL1783882

Max Phase: Preclinical

Molecular Formula: C14H18F3N3O2

Molecular Weight: 203.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)C(F)(F)F.c1ncc(CC2CC3CCN2CC3)cn1

Standard InChI: InChI=1S/C12H17N3.C2HF3O2/c1-3-15-4-2-10(1)5-12(15)6-11-7-13-9-14-8-11;3-2(4,5)1(6)7/h7-10,12H,1-6H2;(H,6,7)

Standard InChI Key: ICEKNLZKPGHVRD-UHFFFAOYSA-N

Chrnb2 Nicotinic acetylcholine receptor alpha-4/beta-2 (112 Activities)

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

Chrna7 Neuronal acetylcholine receptor protein alpha-7 subunit (29 Activities)

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

Chrnb2 Neuronal acetylcholine receptor subunit alpha-6/beta-2 (16 Activities)

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

Chrnb2 Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (22 Activities)

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

Chrnb4 Neuronal acetylcholine receptor subunit alpha-3/beta-4 (25 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: 203.29	Molecular Weight (Monoisotopic): 203.1422	AlogP: 1.50	#Rotatable Bonds: 2
Polar Surface Area: 29.02	Molecular Species: BASE	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.66	CX LogP: 1.00	CX LogD: -0.27
Aromatic Rings: 1	Heavy Atoms: 15	QED Weighted: 0.73	Np Likeness Score: -0.39

1. Breining SR, Bencherif M, Grady SR, Whiteaker P, Marks MJ, Wageman CR, Lester HA, Yohannes D.. (2009) Evaluation of structurally diverse neuronal nicotinic receptor ligands for selectivity at the alpha6( *) subtype., 19 (15): [PMID:19560354] [10.1016/j.bmcl.2009.05.085]

Source(1):