| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271112
Max Phase: Preclinical
Molecular Formula: C25H26O6
Molecular Weight: 422.48
Associated Items:
Representations
Canonical SMILES: C=C(C)/C=C/c1c(OC)c(OC)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12
Standard InChI: InChI=1S/C25H26O6/c1-13(2)7-9-15-17(26)11-18-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)20(29-5)12-19(21)31-18/h7-8,10-12,26-27H,3,9H2,1-2,4-6H3/b10-8+
Standard InChI Key: WFDJZMCGUUBEQK-CSKARUKUSA-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: 422.48 | Molecular Weight (Monoisotopic): 422.1729 | AlogP: 5.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.36 | CX Basic pKa: | CX LogP: 5.92 | CX LogD: 5.60 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: 2.00 |
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):