| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4109146
Max Phase: Preclinical
Molecular Formula: C13H10F2N2O2
Molecular Weight: 264.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccccc1CNc1ccc(F)c(F)c1
Standard InChI: InChI=1S/C13H10F2N2O2/c14-11-6-5-10(7-12(11)15)16-8-9-3-1-2-4-13(9)17(18)19/h1-7,16H,8H2
Standard InChI Key: XOXJXSRGACWILF-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: 264.23 | Molecular Weight (Monoisotopic): 264.0710 | AlogP: 3.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.14 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -2.22 |
References
| 1. (2016) Regulators of aldehyde dehydrogenase ALDH3A1 and related therapeutic methods, |
Source
Source(1):