| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA295629
Max Phase: Preclinical
Molecular Formula: C12H16O8
Molecular Weight: 288.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=C(OC)C(C(COC(C)=O)OC(C)=O)OC1=O
Standard InChI: InChI=1S/C12H16O8/c1-6(13)18-5-8(19-7(2)14)9-10(16-3)11(17-4)12(15)20-9/h8-9H,5H2,1-4H3
Standard InChI Key: XJBVOZILOBKRIF-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: 288.25 | Molecular Weight (Monoisotopic): 288.0845 | AlogP: -0.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.52 | CX Basic pKa: | CX LogP: -0.81 | CX LogD: -0.81 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: 1.70 |
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):