| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282120
Max Phase: Preclinical
Molecular Formula: C34H27N3O8
Molecular Weight: 605.60
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)Oc3[nH]c(=O)[nH]c(=O)c3C2c2c[nH]c3ccccc23)ccc1O
Standard InChI: InChI=1S/C34H27N3O8/c1-43-27-15-18(7-11-23(27)38)9-13-25(40)30-26(14-10-19-8-12-24(39)28(16-19)44-2)45-33-31(32(41)36-34(42)37-33)29(30)21-17-35-22-6-4-3-5-20(21)22/h3-17,29,35,38-39H,1-2H3,(H2,36,37,41,42)/b13-9+,14-10+
Standard InChI Key: NMTFCOUACAQXOK-UTLPMFLDSA-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: 605.60 | Molecular Weight (Monoisotopic): 605.1798 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 166.73 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.37 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.50 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.16 | Np Likeness Score: 0.20 |
References
| 1. Elattar KM, El-Khateeb AY, Hamed SE.. (2022) Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs., 13 (5.0): [PMID:35694689] [10.1039/d2md00076h] |
Source
Source(1):