| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA50333
Max Phase: Preclinical
Molecular Formula: C12H16O7
Molecular Weight: 272.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=C(OC(C)=O)C(C2COC(C)(C)O2)OC1=O
Standard InChI: InChI=1S/C12H16O7/c1-6(13)17-9-8(18-11(14)10(9)15-4)7-5-16-12(2,3)19-7/h7-8H,5H2,1-4H3
Standard InChI Key: WRDVBYCLRYOHHS-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: 272.25 | Molecular Weight (Monoisotopic): 272.0896 | AlogP: 0.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: | CX LogP: -0.19 | CX LogD: -0.19 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: 1.90 |
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):