ID: ALA1808149
Chembl Id: CHEMBL1808149
PubChem CID: 56676748
Max Phase: Preclinical
Molecular Formula: C25H19NaO13S
Molecular Weight: 560.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2COS(=O)(=O)[O-])ccc1O.[Na+]
Standard InChI: InChI=1S/C25H20O13S.Na/c1-34-17-6-11(2-4-14(17)27)24-20(10-35-39(31,32)33)36-16-5-3-12(7-18(16)37-24)25-23(30)22(29)21-15(28)8-13(26)9-19(21)38-25;/h2-9,20,24,26-28,30H,10H2,1H3,(H,31,32,33);/q;+1/p-1
Standard InChI Key: ODJDPRAGZSDPFA-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 560.49 | Molecular Weight (Monoisotopic): 560.0625 | AlogP: 2.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 202.42 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -2.22 | CX Basic pKa: ┄ | CX LogP: 3.02 | CX LogD: -0.48 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: 1.73 |
| 1. Zarrelli A, Sgambato A, Petito V, De Napoli L, Previtera L, Di Fabio G.. (2011) New C-23 modified of silybin and 2,3-dehydrosilybin: synthesis and preliminary evaluation of antioxidant properties., 21 (15): [PMID:21737270] [10.1016/j.bmcl.2011.06.049] |
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