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ID: ALA1536053
Max Phase: Preclinical
Molecular Formula: C20H18N2O5
Molecular Weight: 366.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(OC(=O)c2ccccc2OC)n(-c2ccccc2)n1
Standard InChI: InChI=1S/C20H18N2O5/c1-3-26-20(24)16-13-18(22(21-16)14-9-5-4-6-10-14)27-19(23)15-11-7-8-12-17(15)25-2/h4-13H,3H2,1-2H3
Standard InChI Key: DPYRAVRFXZCNIB-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 366.37 | Molecular Weight (Monoisotopic): 366.1216 | AlogP: 3.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
