| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA319073
Max Phase: Preclinical
Molecular Formula: C8H6F3NO2
Molecular Weight: 205.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N(O)c1ccccc1)C(F)(F)F
Standard InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)7(13)12(14)6-4-2-1-3-5-6/h1-5,14H
Standard InChI Key: NQUCPZLKPQFTEO-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: 205.14 | Molecular Weight (Monoisotopic): 205.0351 | AlogP: 1.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.43 | CX Basic pKa: | CX LogP: 1.98 | CX LogD: 1.70 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.56 | Np Likeness Score: -0.78 |
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):