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ID: ALA1720314
Max Phase: Preclinical
Molecular Formula: C13H9NO3
Molecular Weight: 227.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2O
Standard InChI: InChI=1S/C13H9NO3/c15-13-10-4-2-1-3-9(10)12-7-8(14(16)17)5-6-11(12)13/h1-7,13,15H
Standard InChI Key: SRAZCUGEAYIAKK-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: 227.22 | Molecular Weight (Monoisotopic): 227.0582 | AlogP: 2.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.70 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: -0.39 |
References
| 1. PubChem BioAssay data set, |
