| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268563
Max Phase: Preclinical
Molecular Formula: C24H22O6
Molecular Weight: 406.43
Associated Items:
Representations
Canonical SMILES: C=C(C)/C=C/c1c(O)cc2oc3cc(O)c(OC)c(/C=C/C(=C)C)c3c(=O)c2c1O
Standard InChI: InChI=1S/C24H22O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-11,25-27H,1,3H2,2,4-5H3/b8-6+,9-7+
Standard InChI Key: KQJYHQXABFPCCU-CDJQDVQCSA-N
Associated Targets(non-human)
Alpha-glucosidase 187 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 406.43 | Molecular Weight (Monoisotopic): 406.1416 | AlogP: 5.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.32 | CX Basic pKa: | CX LogP: 5.56 | CX LogD: 5.16 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: 1.58 |
References
| 1. Santos CMM, Freitas M, Fernandes E.. (2018) A comprehensive review on xanthone derivatives as α-glucosidase inhibitors., 157 [PMID:30282319] [10.1016/j.ejmech.2018.07.073] |
Source
Source(1):