| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA99229
Max Phase: Preclinical
Molecular Formula: C14H13NO4S
Molecular Weight: 291.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C14H13NO4S/c1-12(16)19-15(13-8-4-2-5-9-13)20(17,18)14-10-6-3-7-11-14/h2-11H,1H3
Standard InChI Key: ZSODTYACKGCZAG-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: 291.33 | Molecular Weight (Monoisotopic): 291.0565 | AlogP: 2.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.68 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -0.71 |
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):