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ID: ALA1730968
Max Phase: Preclinical
Molecular Formula: C15H10N2O4
Molecular Weight: 282.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC(OC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C15H10N2O4/c16-10-14(12-7-4-8-13(9-12)17(19)20)21-15(18)11-5-2-1-3-6-11/h1-9,14H
Standard InChI Key: QQXSHVPSBDZQCC-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: 282.25 | Molecular Weight (Monoisotopic): 282.0641 | AlogP: 3.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.41 | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -0.78 |
References
| 1. PubChem BioAssay data set, |
