| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1808145
Max Phase: Preclinical
Molecular Formula: C25H23NO8
Molecular Weight: 465.46
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 23-Amine-Silybin
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(C2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3OC2CN)ccc1O
Standard InChI: InChI=1S/C25H23NO8/c1-31-18-9-12(5-7-14(18)27)24-20(11-26)32-16-8-6-13(10-19(16)34-24)25-23(30)22(29)21-15(28)3-2-4-17(21)33-25/h2-10,20,23-25,27-28,30H,11,26H2,1H3/t20?,23-,24?,25+/m0/s1
Standard InChI Key: RWAYZYCBHONLAA-DBMPWETRSA-N
Associated Targets(non-human)
Rat1 211 Activities
Molecule Features
| 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 |
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: 465.46 | Molecular Weight (Monoisotopic): 465.1424 | AlogP: 2.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 140.70 | Molecular Species: BASE | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: 9.12 | CX LogP: 2.09 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: 1.57 |
References
| 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] |
Source
Source(1):