| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA98942
Max Phase: Preclinical
Molecular Formula: C15H15NO5S
Molecular Weight: 321.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C15H15NO5S/c1-2-20-15(17)21-16(13-9-5-3-6-10-13)22(18,19)14-11-7-4-8-12-14/h3-12H,2H2,1H3
Standard InChI Key: ZYJUTIWIZNCFCW-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: 321.35 | Molecular Weight (Monoisotopic): 321.0671 | AlogP: 2.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.91 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -0.84 |
References
| 1. Conway TT, DeMaster EG, Lee MJ, Nagasawa HT.. (1998) Prodrugs of nitroxyl and nitrosobenzene as cascade latentiated inhibitors of aldehyde dehydrogenase., 41 (15): [PMID:9667978] [10.1021/jm980200+] |
Source
Source(1):