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ID: ALA3214328
Max Phase: Preclinical
Molecular Formula: C13H12N2O4
Molecular Weight: 260.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc(O)c1
Standard InChI: InChI=1S/C13H12N2O4/c1-8(15)11(6-14)12(17)7-19-13(18)9-3-2-4-10(16)5-9/h2-5,16H,7,15H2,1H3/b11-8+
Standard InChI Key: AORQCALNGSFHFF-DHZHZOJOSA-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: 260.25 | Molecular Weight (Monoisotopic): 260.0797 | AlogP: 0.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.14 | CX Basic pKa: | CX LogP: 0.89 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.47 | Np Likeness Score: -0.70 |
References
| 1. PubChem BioAssay data set, |
