| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266017
Max Phase: Preclinical
Molecular Formula: C39H48O7
Molecular Weight: 628.81
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/Cc1c(C)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(\C)C(=O)O)(C3=O)[C@@]14O2
Standard InChI: InChI=1S/C39H48O7/c1-21(2)11-10-12-23(5)14-16-27-25(7)28(15-13-22(3)4)34-31(32(27)40)33(41)29-19-26-20-30-37(8,9)46-38(35(26)42,39(29,30)45-34)18-17-24(6)36(43)44/h11,13-14,17,19,26,30,40H,10,12,15-16,18,20H2,1-9H3,(H,43,44)/b23-14+,24-17+/t26-,30+,38+,39-/m1/s1
Standard InChI Key: OWUUOQFLXOMWCI-ZNBRYXFJSA-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: 628.81 | Molecular Weight (Monoisotopic): 628.3400 | AlogP: 7.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.13 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.65 | CX Basic pKa: | CX LogP: 9.05 | CX LogD: 5.70 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.20 | Np Likeness Score: 3.02 |
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):