| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA492424
Max Phase: Preclinical
Molecular Formula: C25H28O5
Molecular Weight: 408.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccccc1O)CC2=O
Standard InChI: InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3
Standard InChI Key: OGBMVWVBHWHRGD-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-glucosidase MAL62 106 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: 408.49 | Molecular Weight (Monoisotopic): 408.1937 | AlogP: 5.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.11 | CX Basic pKa: | CX LogP: 6.12 | CX LogD: 6.04 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: 2.43 |
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):