| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235447
Max Phase: Preclinical
Molecular Formula: C21H22O5
Molecular Weight: 354.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c(C(C)=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2
Standard InChI: InChI=1S/C21H22O5/c1-11(2)12(3)19-15(23)10-18(25-4)20-16(24)9-17(26-21(19)20)13-5-7-14(22)8-6-13/h5-8,10,17,22-23H,9H2,1-4H3
Standard InChI Key: RWTFCZYTBQFIQY-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-glucosidase MAL62 106 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: 354.40 | Molecular Weight (Monoisotopic): 354.1467 | AlogP: 4.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.72 | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 3.83 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: 1.57 |
References
| 1. Rastija V, Beslo D, Nikolic S. (2012) Two-dimensional quantitative structureactivity relationship study on polyphenols as inhibitors of -glucosidase, 21 (12): [10.1007/s00044-011-9938-0] |
Source
Source(1):