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ID: ALA2135857
Max Phase: Preclinical
Molecular Formula: C7H13NO2
Molecular Weight: 143.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)OCCN(C)C
Standard InChI: InChI=1S/C7H13NO2/c1-4-7(9)10-6-5-8(2)3/h4H,1,5-6H2,2-3H3
Standard InChI Key: DPBJAVGHACCNRL-UHFFFAOYSA-N
Associated Targets(Human)
Interleukin-8 642 Activities
Acetylcholinesterase 18204 Activities
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Butyrylcholinesterase 7174 Activities
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Associated Targets(non-human)
Choline acetylase 192 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 143.19 | Molecular Weight (Monoisotopic): 143.0946 | AlogP: 0.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.42 | CX LogP: 0.93 | CX LogD: -0.13 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.42 | Np Likeness Score: -0.05 |
References
| 1. PubChem BioAssay data set, |
| 2. Rowell PP, Chiou CY.. (1976) Chemistry and biological activities of N,N-dimethylaminoethyl acrylate, a choline acetyltransferase inhibitor., 19 (2): [PMID:1082511] [10.1021/jm00224a019] |
| 3. PubChem BioAssay data set, |
Source
Source(2):