| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270148
Max Phase: Preclinical
Molecular Formula: C22H22O4
Molecular Weight: 350.41
Associated Items:
Representations
Canonical SMILES: CC(C)=CC/C(C)=C/COc1cc(O)c2c(=O)c3ccccc3oc2c1
Standard InChI: InChI=1S/C22H22O4/c1-14(2)8-9-15(3)10-11-25-16-12-18(23)21-20(13-16)26-19-7-5-4-6-17(19)22(21)24/h4-8,10,12-13,23H,9,11H2,1-3H3/b15-10+
Standard InChI Key: UAXFCSJOJOVFBQ-XNTDXEJSSA-N
Associated Targets(Human)
Alpha glucosidase 860 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: 350.41 | Molecular Weight (Monoisotopic): 350.1518 | AlogP: 5.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.33 | CX Basic pKa: | CX LogP: 5.72 | CX LogD: 5.68 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: 1.50 |
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):