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ID: ALA3190084
Max Phase: Preclinical
Molecular Formula: C13H11N3O4
Molecular Weight: 273.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccco1
Standard InChI: InChI=1S/C13H11N3O4/c17-13(15-14-9-12-2-1-7-20-12)8-10-3-5-11(6-4-10)16(18)19/h1-7,9H,8H2,(H,15,17)/b14-9+
Standard InChI Key: JHVADQUYMNAVRC-NTEUORMPSA-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: 273.25 | Molecular Weight (Monoisotopic): 273.0750 | AlogP: 1.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -2.11 |
References
| 1. PubChem BioAssay data set, |
