| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287026
Max Phase: Preclinical
Molecular Formula: C31H32O19
Molecular Weight: 708.58
Associated Items:
Representations
Canonical SMILES: COc1cc2c(O)c(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccc(=O)oc4c3)c(=O)oc2cc1O
Standard InChI: InChI=1S/C31H32O19/c1-43-17-6-12-16(7-13(17)34)46-29(42)27(21(12)36)44-10-4-14-11(2-3-20(35)45-14)15(5-10)47-31-28(25(40)23(38)19(9-33)49-31)50-30-26(41)24(39)22(37)18(8-32)48-30/h2-7,18-19,22-26,28,30-34,36-41H,8-9H2,1H3/t18-,19-,22-,23-,24+,25+,26-,28-,30+,31-/m1/s1
Standard InChI Key: XAVCSUAVASIUJM-JHORFBAESA-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: 708.58 | Molecular Weight (Monoisotopic): 708.1538 | AlogP: -1.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 297.87 | Molecular Species: ACID | HBA: 19 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.63 | CX Basic pKa: | CX LogP: -2.41 | CX LogD: -4.96 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.09 | Np Likeness Score: 1.49 |
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):