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3-Methyl-7-(5-isopropoxypyridin-3-yl)-3-azabicyclo[3.3.1]non-7-ene

ID: ALA2177544

Chembl Id: CHEMBL2177544

PubChem CID: 71451811

Max Phase: Preclinical

Molecular Formula: C17H24N2O

Molecular Weight: 272.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)Oc1cncc(C2=CC3CC(C2)CN(C)C3)c1

Standard InChI: InChI=1S/C17H24N2O/c1-12(2)20-17-7-16(8-18-9-17)15-5-13-4-14(6-15)11-19(3)10-13/h5,7-9,12-14H,4,6,10-11H2,1-3H3

Standard InChI Key: XKGJHXYHHLQEGC-UHFFFAOYSA-N

Parent:

ALA2177544
3-Methyl-7-(5-propan-2-yloxypyridin-3-yl)-3-azabicyclo[3.3.1]non-6-ene

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (91 Activities)

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

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

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

CHRNB4 Tclin Neuronal acetylcholine receptor; alpha3/beta4 (2283 Activities)

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

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

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

Chrna3 Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (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: 272.39	Molecular Weight (Monoisotopic): 272.1889	AlogP: 3.22	#Rotatable Bonds: 3
Polar Surface Area: 25.36	Molecular Species: BASE	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.89	CX LogP: 2.30	CX LogD: -0.15
Aromatic Rings: 1	Heavy Atoms: 20	QED Weighted: 0.84	Np Likeness Score: -0.18

1. Breining SR, Melvin M, Bhatti BS, Byrd GD, Kiser MN, Hepler CD, Hooker DN, Zhang J, Reynolds LA, Benson LR, Fedorov NB, Sidach SS, Mitchener JP, Lucero LM, Lukas RJ, Whiteaker P, Yohannes D.. (2012) Structure-activity studies of 7-heteroaryl-3-azabicyclo[3.3.1]non-6-enes: a novel class of highly potent nicotinic receptor ligands., 55 (22): [PMID:23025891] [10.1021/jm3011299]

Source(1):