| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA45980
Max Phase: Preclinical
Molecular Formula: C12H18O7
Molecular Weight: 274.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)OCC(O)C1OC(=O)C(OC)=C1OC
Standard InChI: InChI=1S/C12H18O7/c1-4-5-8(14)18-6-7(13)9-10(16-2)11(17-3)12(15)19-9/h7,9,13H,4-6H2,1-3H3
Standard InChI Key: AXWPYBDEKYPXRD-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: 274.27 | Molecular Weight (Monoisotopic): 274.1053 | AlogP: 0.12 | #Rotatable Bonds: 7 |
| 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: -0.10 | CX LogD: -0.10 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: 1.45 |
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):