| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235443
Max Phase: Preclinical
Molecular Formula: C21H22O12
Molecular Weight: 466.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(OC2=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3C2)[C@@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H22O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-4,15,17-19,21-30H,5-6H2/t15-,17-,18+,19+,21?/m1/s1
Standard InChI Key: WJHKYHNZVFMXEE-MJJDRHDTSA-N
Associated Targets(non-human)
Alpha-glucosidase MAL62 106 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 466.40 | Molecular Weight (Monoisotopic): 466.1111 | AlogP: -0.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 209.76 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.37 | CX Basic pKa: | CX LogP: -0.89 | CX LogD: -0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: 1.98 |
References
| 1. Rastija V, Beslo D, Nikolic S. (2012) Two-dimensional quantitative structureactivity relationship study on polyphenols as inhibitors of -glucosidase, 21 (12): [10.1007/s00044-011-9938-0] |
Source
Source(1):