| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4112008
Max Phase: Preclinical
Molecular Formula: C15H11F3N2O6S
Molecular Weight: 404.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1
Standard InChI: InChI=1S/C15H11F3N2O6S/c1-9(21)19-10-2-4-11(5-3-10)26-14-7-6-12(8-13(14)20(22)23)27(24,25)15(16,17)18/h2-8H,1H3,(H,19,21)
Standard InChI Key: KMLYOGCQTNVFEX-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase dimeric NADP-preferring 307 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: 404.32 | Molecular Weight (Monoisotopic): 404.0290 | AlogP: 3.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.59 |
References
| 1. (2016) Regulators of aldehyde dehydrogenase ALDH3A1 and related therapeutic methods, |
Source
Source(1):