| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA442691
Max Phase: Preclinical
Molecular Formula: C11H16O7
Molecular Weight: 260.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)OCC(O)C1OC(=O)C(OC)=C1OC
Standard InChI: InChI=1S/C11H16O7/c1-4-7(13)17-5-6(12)8-9(15-2)10(16-3)11(14)18-8/h6,8,12H,4-5H2,1-3H3
Standard InChI Key: VOMAGIGKDURQOR-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-amylase 16 Activities
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 |
|---|
Properties
| Molecular Weight: 260.24 | Molecular Weight (Monoisotopic): 260.0896 | AlogP: -0.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.49 | CX Basic pKa: | CX LogP: -0.55 | CX LogD: -0.55 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: 1.49 |
References
| 1. Abell AD, Ratcliffe MJ, Gerrard J.. (1998) Ascorbic acid-based inhibitors of alpha-amylases., 8 (13): [PMID:9873419] [10.1016/s0960-894x(98)00298-4] |
Source
Source(1):