| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279269
Max Phase: Preclinical
Molecular Formula: C36H18O16
Molecular Weight: 706.52
Associated Items:
Representations
Canonical SMILES: O=c1ccc2c(-c3c(O)c(O)c(-c4c(O)c(O)c(-c5c(O)c(O)cc6oc(=O)ccc56)c5oc(=O)ccc45)c4oc(=O)ccc34)c(O)c(O)cc2o1
Standard InChI: InChI=1S/C36H18O16/c37-15-9-17-11(1-5-19(39)49-17)23(29(15)43)25-13-3-7-21(41)51-35(13)28(34(48)31(25)45)26-14-4-8-22(42)52-36(14)27(33(47)32(26)46)24-12-2-6-20(40)50-18(12)10-16(38)30(24)44/h1-10,37-38,43-48H
Standard InChI Key: ZICYCXVZMGKFHS-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: 706.52 | Molecular Weight (Monoisotopic): 706.0595 | AlogP: 4.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 282.68 | Molecular Species: ACID | HBA: 16 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.28 | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 1.78 |
| Aromatic Rings: 8 | Heavy Atoms: 52 | QED Weighted: 0.09 | Np Likeness Score: 0.54 |
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):