| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270556
Max Phase: Preclinical
Molecular Formula: C28H30O6
Molecular Weight: 462.54
Associated Items:
Representations
Canonical SMILES: C=C(C)/C=C/c1c(O)cc(O)c2c(=O)c3c(C/C=C(/C)CC=C(C)C)c(OC)c(O)cc3oc12
Standard InChI: InChI=1S/C28H30O6/c1-15(2)7-9-17(5)10-12-19-24-23(14-22(31)27(19)33-6)34-28-18(11-8-16(3)4)20(29)13-21(30)25(28)26(24)32/h7-8,10-11,13-14,29-31H,3,9,12H2,1-2,4-6H3/b11-8+,17-10-
Standard InChI Key: NGTSCLUUPSKYTG-QRSYHXQGSA-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: 462.54 | Molecular Weight (Monoisotopic): 462.2042 | AlogP: 6.51 | #Rotatable Bonds: 7 |
| 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: 7.33 | CX Basic pKa: | CX LogP: 6.99 | CX LogD: 6.60 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: 2.35 |
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):