| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1808147
Max Phase: Preclinical
Molecular Formula: C25H19N3O9
Molecular Weight: 505.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2CN=[N+]=[N-])ccc1O
Standard InChI: InChI=1S/C25H19N3O9/c1-34-17-6-11(2-4-14(17)30)24-20(10-27-28-26)35-16-5-3-12(7-18(16)36-24)25-23(33)22(32)21-15(31)8-13(29)9-19(21)37-25/h2-9,20,24,29-31,33H,10H2,1H3
Standard InChI Key: YKCSPOICJRLSKX-UHFFFAOYSA-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: 505.44 | Molecular Weight (Monoisotopic): 505.1121 | AlogP: 4.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 187.58 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -10.22 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 2.55 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: 1.62 |
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):