| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271556
Max Phase: Preclinical
Molecular Formula: C24H22O7
Molecular Weight: 422.43
Associated Items:
Representations
Canonical SMILES: C=C(C)/C=C/c1c(O)cc2oc3cc(O)c(OC)c(CC(=O)C(=C)C)c3c(=O)c2c1O
Standard InChI: InChI=1S/C24H22O7/c1-11(2)6-7-13-16(26)9-19-21(22(13)28)23(29)20-14(8-15(25)12(3)4)24(30-5)17(27)10-18(20)31-19/h6-7,9-10,26-28H,1,3,8H2,2,4-5H3/b7-6+
Standard InChI Key: WKKZXYTYZLSDOK-VOTSOKGWSA-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: 422.43 | Molecular Weight (Monoisotopic): 422.1366 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.30 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: 1.89 |
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):