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4-{5-[1-Aza-bicyclo[2.2.2]oct-(3Z)-ylidenemethyl]-isoxazol-3-yl}-benzene-1,2-diol

ID: ALA94704

Chembl Id: CHEMBL94704

PubChem CID: 136209452

Max Phase: Preclinical

Molecular Formula: C17H18N2O3

Molecular Weight: 298.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Oc1ccc(-c2cc(/C=C3\CN4CCC3CC4)on2)cc1O

Standard InChI: InChI=1S/C17H18N2O3/c20-16-2-1-12(8-17(16)21)15-9-14(22-18-15)7-13-10-19-5-3-11(13)4-6-19/h1-2,7-9,11,20-21H,3-6,10H2/b13-7+

Standard InChI Key: SYGSVYHTPYEUDG-NTUHNPAUSA-N

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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

chrnd Acetylcholine receptor protein delta chain (49 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: 298.34	Molecular Weight (Monoisotopic): 298.1317	AlogP: 2.86	#Rotatable Bonds: 2
Polar Surface Area: 69.73	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.81	CX Basic pKa: 7.68	CX LogP: 2.02	CX LogD: 1.76
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.83	Np Likeness Score: 0.10

1. Choi KI, Cha JH, Cho YS, Pae AN, Jin C, Yook J, Cheon HG, Jeong D, Kong JY, Koh HY.. (1999) Binding affinities of 3-(3-phenylisoxazol-5-yl)methylidene-1-azabicycles to acetylcholine receptors., 9 (19): [PMID:10522693] [10.1016/s0960-894x(99)00477-1]

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