ID: ALA2419244
Chembl Id: CHEMBL2419244
PubChem CID: 73352238
Max Phase: Preclinical
Molecular Formula: C11H19NO3
Molecular Weight: 213.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)C(=O)OC1(N=O)CCCCC1
Standard InChI: InChI=1S/C11H19NO3/c1-10(2,3)9(13)15-11(12-14)7-5-4-6-8-11/h4-8H2,1-3H3
Standard InChI Key: SBMXDWXZPSEJLJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 213.28 | Molecular Weight (Monoisotopic): 213.1365 | AlogP: 3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.73 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.52 | Np Likeness Score: 0.21 |
| 1. Mitroka S, Shoman ME, DuMond JF, Bellavia L, Aly OM, Abdel-Aziz M, Kim-Shapiro DB, King SB.. (2013) Direct and nitroxyl (HNO)-mediated reactions of acyloxy nitroso compounds with the thiol-containing proteins glyceraldehyde 3-phosphate dehydrogenase and alkyl hydroperoxide reductase subunit C., 56 (17): [PMID:23895568] [10.1021/jm400057r] |
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