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ID: ALA3208896
Max Phase: Preclinical
Molecular Formula: C13H15N3O5
Molecular Weight: 293.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(=N/Nc1ccccc1C(=O)OC)/C(C)=N/O
Standard InChI: InChI=1S/C13H15N3O5/c1-8(16-19)11(13(18)21-3)15-14-10-7-5-4-6-9(10)12(17)20-2/h4-7,14,19H,1-3H3/b15-11+,16-8+
Standard InChI Key: YFNRSPVUDJSCGH-ZYHSJPTQSA-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: 293.28 | Molecular Weight (Monoisotopic): 293.1012 | AlogP: 1.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.58 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.70 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 1.77 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.37 | Np Likeness Score: -0.39 |
References
| 1. PubChem BioAssay data set, |
