| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1808144
Max Phase: Preclinical
Molecular Formula: C25H21N3O8
Molecular Weight: 491.46
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 23-Azide-Silybin
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(C2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3OC2CN=[N+]=[N-])ccc1O
Standard InChI: InChI=1S/C25H21N3O8/c1-33-18-9-12(5-7-14(18)29)24-20(11-27-28-26)34-16-8-6-13(10-19(16)36-24)25-23(32)22(31)21-15(30)3-2-4-17(21)35-25/h2-10,20,23-25,29-30,32H,11H2,1H3/t20?,23-,24?,25+/m0/s1
Standard InChI Key: YLYRQFKNVLVGDN-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: 491.46 | Molecular Weight (Monoisotopic): 491.1329 | AlogP: 3.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 163.44 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -10.22 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: 1.55 |
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):