| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA122664
Max Phase: Preclinical
Molecular Formula: C18H19NO6S
Molecular Weight: 377.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N(OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C18H19NO6S/c1-18(2,3)24-17(21)19(25-16(20)14-10-6-4-7-11-14)26(22,23)15-12-8-5-9-13-15/h4-13H,1-3H3
Standard InChI Key: IDDWKZHPZSTGOP-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: 377.42 | Molecular Weight (Monoisotopic): 377.0933 | AlogP: 3.38 | #Rotatable Bonds: 3 |
| 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: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.81 |
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):