ID: ALA1808150
Chembl Id: CHEMBL1808150
PubChem CID: 56673436
Max Phase: Preclinical
Molecular Formula: C31H23NNaO15P
Molecular Weight: 681.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2COP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)ccc1O.[Na+]
Standard InChI: InChI=1S/C31H24NO15P.Na/c1-42-23-10-15(2-8-20(23)34)30-26(14-43-48(40,41)47-19-6-4-17(5-7-19)32(38)39)44-22-9-3-16(11-24(22)45-30)31-29(37)28(36)27-21(35)12-18(33)13-25(27)46-31;/h2-13,26,30,33-35,37H,14H2,1H3,(H,40,41);/q;+1/p-1
Standard InChI Key: UZXLNMDPBKUKRR-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: 681.50 | Molecular Weight (Monoisotopic): 681.0884 | AlogP: 5.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 237.72 | Molecular Species: ACID | HBA: 14 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.36 | CX Basic pKa: ┄ | CX LogP: 4.82 | CX LogD: 1.32 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.08 | Np Likeness Score: 1.20 |
| 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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