| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282285
Max Phase: Preclinical
Molecular Formula: C33H24N2O7S
Molecular Weight: 592.63
Associated Items:
Representations
Canonical SMILES: COc1cccc(NC(=S)Nc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)c1
Standard InChI: InChI=1S/C33H24N2O7S/c1-40-21-8-6-7-20(17-21)35-33(43)34-19-15-13-18(14-16-19)26(27-29(36)22-9-2-4-11-24(22)41-31(27)38)28-30(37)23-10-3-5-12-25(23)42-32(28)39/h2-17,26,36-37H,1H3,(H2,34,35,43)
Standard InChI Key: OTVBQJIKQCZPIP-UHFFFAOYSA-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: 592.63 | Molecular Weight (Monoisotopic): 592.1304 | AlogP: 6.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.17 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.98 | CX Basic pKa: | CX LogP: 5.24 | CX LogD: 1.27 |
| Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.13 | Np Likeness Score: -0.56 |
References
| 1. Faisal M, Saeed A, Shahzad D, Fattah TA, Lal B, Channar PA, Mahar J, Saeed S, Mahesar PA, Larik FA.. (2017) Enzyme inhibitory activities an insight into the structure-Activity relationship of biscoumarin derivatives., 141 [PMID:29032032] [10.1016/j.ejmech.2017.10.009] |
Source
Source(1):