SID26756579

Names and Identifiers

Canonical SMILES: CC#CCOC(=O)C1=CCCN(C)C1

Standard InChI: InChI=1S/C11H15NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,5,7-9H2,1-2H3

Standard InChI Key: LBFWTPRSXIRKMZ-UHFFFAOYSA-N

Molfile:

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    6.6366    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -1.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

Parent:

ALA1395412
ARECAIDINE BUT-2-YNYL ESTER
Alternative Forms:

ALA1395412
Arecaidine but-2-ynyl ester tosylate

Associated Targets(Human)

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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

Musca domestica (713 Activities)

Explore this target

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

mAChR-A Muscarinic acetylcholine receptor DM1 (50 Activities)

Discover Target: mAChR-A

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 193.25	Molecular Weight (Monoisotopic): 193.1103	AlogP: 0.81	#Rotatable Bonds: 2
Polar Surface Area: 29.54	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.07	CX LogP: 1.71	CX LogD: 0.96
Aromatic Rings: ┄	Heavy Atoms: 14	QED Weighted: 0.48	Np Likeness Score: 0.63

References

1. PubChem BioAssay data set,
2. Honda H, Tomizawa M, Casida JE.. (2007) Insect muscarinic acetylcholine receptor: pharmacological and toxicological profiles of antagonists and agonists., 55 (6): [PMID:17319687] [10.1021/jf0631934]

Source

Source(2):