| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA98696
Max Phase: Preclinical
Molecular Formula: C14H13NO5S
Molecular Weight: 307.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C14H13NO5S/c1-19-14(16)20-15(12-8-4-2-5-9-12)21(17,18)13-10-6-3-7-11-13/h2-11H,1H3
Standard InChI Key: XKQLUCFFPBAFKG-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: 307.33 | Molecular Weight (Monoisotopic): 307.0514 | AlogP: 2.58 | #Rotatable Bonds: 4 |
| 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: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -0.75 |
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):