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ID: ALA3214239
Max Phase: Preclinical
Molecular Formula: C8H8N2O2
Molecular Weight: 164.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=N/O)Nc1ccccc1
Standard InChI: InChI=1S/C8H8N2O2/c11-8(6-9-12)10-7-4-2-1-3-5-7/h1-6,12H,(H,10,11)/b9-6+
Standard InChI Key: UFNDNNCDEFJCHU-RMKNXTFCSA-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: 164.16 | Molecular Weight (Monoisotopic): 164.0586 | AlogP: 1.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.04 | CX Basic pKa: | CX LogP: 1.31 | CX LogD: 1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.39 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
