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ID: ALA3214052
Max Phase: Preclinical
Molecular Formula: C11H12N4O2
Molecular Weight: 232.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccnn1CC(=O)N/N=C/c1ccco1
Standard InChI: InChI=1S/C11H12N4O2/c1-9-4-5-13-15(9)8-11(16)14-12-7-10-3-2-6-17-10/h2-7H,8H2,1H3,(H,14,16)/b12-7+
Standard InChI Key: DHKUIWIQNKUKGL-KPKJPENVSA-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: 232.24 | Molecular Weight (Monoisotopic): 232.0960 | AlogP: 0.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 2.87 | CX LogP: 0.47 | CX LogD: 0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: -3.04 |
References
| 1. PubChem BioAssay data set, |
