| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278121
Max Phase: Preclinical
Molecular Formula: C27H14O12
Molecular Weight: 530.40
Associated Items:
Representations
Canonical SMILES: O=c1ccc2c(-c3c(O)c(O)c(-c4c(O)c(O)cc5oc(=O)ccc45)c4oc(=O)ccc34)c(O)c(O)cc2o1
Standard InChI: InChI=1S/C27H14O12/c28-12-7-14-9(1-4-16(30)37-14)19(23(12)33)21-11-3-6-18(32)39-27(11)22(26(36)25(21)35)20-10-2-5-17(31)38-15(10)8-13(29)24(20)34/h1-8,28-29,33-36H
Standard InChI Key: FWEAUQGGHZJTRS-UHFFFAOYSA-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: 530.40 | Molecular Weight (Monoisotopic): 530.0485 | AlogP: 3.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 212.01 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.56 | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 1.73 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: 0.72 |
References
| 1. Han Jeong G, Cho JH, Park KI, Kim K, Hoon Kim T.. (2023) Enzymatic transformation of esculetin as a potent class of α-glucosidase inhibitors., 88 [PMID:37088219] [10.1016/j.bmcl.2023.129302] |
Source
Source(1):