| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337567
Max Phase: Preclinical
Molecular Formula: C25H21NO9
Molecular Weight: 479.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CN3CCc4cc(O)c(O)cc4C3)c(O)cc(O)c12
Standard InChI: InChI=1S/C25H21NO9/c27-15-2-1-12(6-17(15)29)24-23(34)22(33)21-20(32)8-16(28)14(25(21)35-24)10-26-4-3-11-5-18(30)19(31)7-13(11)9-26/h1-2,5-8,27-32,34H,3-4,9-10H2
Standard InChI Key: FJEWBTRRGUDBDR-UHFFFAOYSA-N
Associated Targets(Human)
ARPE-19 321 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: 479.44 | Molecular Weight (Monoisotopic): 479.1216 | AlogP: 2.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 175.06 | Molecular Species: ACID | HBA: 10 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.22 | CX Basic pKa: 7.79 | CX LogP: 2.37 | CX LogD: 1.53 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: 0.79 |
References
| 1. Joshi D, Field J, Murphy J, Abdelrahim M, Schönherr H, Sparrow JR, Ellestad G, Nakanishi K, Zask A.. (2013) Synthesis of antioxidants for prevention of age-related macular degeneration., 76 (3): [PMID:23346866] [10.1021/np300769c] |
Source
Source(1):