| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA46084
Max Phase: Preclinical
Molecular Formula: C8H12O6
Molecular Weight: 204.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=C(OC)C(C(O)CO)OC1=O
Standard InChI: InChI=1S/C8H12O6/c1-12-6-5(4(10)3-9)14-8(11)7(6)13-2/h4-5,9-10H,3H2,1-2H3
Standard InChI Key: PLFZSHMRIUGRDH-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-amylase 16 Activities
Molecule Features
| Natural Product: Yes | 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: 204.18 | Molecular Weight (Monoisotopic): 204.0634 | AlogP: -1.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.53 | CX Basic pKa: | CX LogP: -1.69 | CX LogD: -1.69 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.56 | Np Likeness Score: 2.18 |
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):