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ID: ALA3211303
Max Phase: Preclinical
Molecular Formula: C8H13N3O3
Molecular Weight: 199.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[n+]1[cH-]/c(=N\C(=O)OC)on1
Standard InChI: InChI=1S/C8H13N3O3/c1-3-4-5-11-6-7(14-10-11)9-8(12)13-2/h6H,3-5H2,1-2H3/b9-7+
Standard InChI Key: XYCFWFRRLXWCRJ-VQHVLOKHSA-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: 199.21 | Molecular Weight (Monoisotopic): 199.0957 | AlogP: 0.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.57 | Molecular Species: ACID | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.99 | CX Basic pKa: | CX LogP: -1.45 | CX LogD: -0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.51 | Np Likeness Score: -0.36 |
References
| 1. PubChem BioAssay data set, |
