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ID: ALA1608866
Max Phase: Preclinical
Molecular Formula: C14H12N2O3
Molecular Weight: 256.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2ccc([N+](=O)[O-])ccc2=O)cc1
Standard InChI: InChI=1S/C14H12N2O3/c1-10-2-4-11(5-3-10)15-13-8-6-12(16(18)19)7-9-14(13)17/h2-9H,1H3,(H,15,17)
Standard InChI Key: NBHUALIFNSDNBD-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: 256.26 | Molecular Weight (Monoisotopic): 256.0848 | AlogP: 3.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -1.26 |
References
| 1. PubChem BioAssay data set, |
