ID: ALA1808148
Chembl Id: CHEMBL1808148
PubChem CID: 56659595
Max Phase: Preclinical
Molecular Formula: C25H21NO9
Molecular Weight: 479.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2CN)ccc1O
Standard InChI: InChI=1S/C25H21NO9/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,27-29,31H,10,26H2,1H3
Standard InChI Key: MIUAGTJDKDRILK-UHFFFAOYSA-N
| 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: 479.44 | Molecular Weight (Monoisotopic): 479.1216 | AlogP: 3.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 164.84 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.38 | CX Basic pKa: 8.91 | CX LogP: 1.88 | CX LogD: 1.86 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: 1.65 |
| 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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