| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337568
Max Phase: Preclinical
Molecular Formula: C36H30N2O14
Molecular Weight: 714.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CN3CCN(Cc4c(O)cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc45)CC3)c(O)cc(O)c12
Standard InChI: InChI=1S/C36H30N2O14/c39-19-3-1-15(9-23(19)43)33-31(49)29(47)27-25(45)11-21(41)17(35(27)51-33)13-37-5-7-38(8-6-37)14-18-22(42)12-26(46)28-30(48)32(50)34(52-36(18)28)16-2-4-20(40)24(44)10-16/h1-4,9-12,39-46,49-50H,5-8,13-14H2
Standard InChI Key: KASPMLPLQZAHHN-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: 714.64 | Molecular Weight (Monoisotopic): 714.1697 | AlogP: 3.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 269.20 | Molecular Species: ACID | HBA: 16 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.98 | CX Basic pKa: 5.48 | CX LogP: 3.85 | CX LogD: 0.37 |
| Aromatic Rings: 6 | Heavy Atoms: 52 | QED Weighted: 0.11 | Np Likeness Score: 0.51 |
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):