| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA330838
Max Phase: Preclinical
Molecular Formula: C13H17NO6S
Molecular Weight: 315.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)ON(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C13H17NO6S/c1-10(15)20-14(12(16)19-13(2,3)4)21(17,18)11-8-6-5-7-9-11/h5-9H,1-4H3
Standard InChI Key: GYRJLTWCZFAIOI-UHFFFAOYSA-N
Associated Targets(non-human)
Aldehyde dehydrogenase 1A1 96 Activities
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: 315.35 | Molecular Weight (Monoisotopic): 315.0777 | AlogP: 2.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.98 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.86 |
References
| 1. Lee MJ, Nagasawa HT, Elberling JA, DeMaster EG.. (1992) Prodrugs of nitroxyl as inhibitors of aldehyde dehydrogenase., 35 (20): [PMID:1433175] [10.1021/jm00098a008] |
Source
Source(1):