| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1472541
Max Phase: Preclinical
Molecular Formula: C14H8F3NO3S
Molecular Weight: 327.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)N=C(Oc2cccc(C(F)(F)F)c2)c2ccccc21
Standard InChI: InChI=1S/C14H8F3NO3S/c15-14(16,17)9-4-3-5-10(8-9)21-13-11-6-1-2-7-12(11)22(19,20)18-13/h1-8H
Standard InChI Key: NQUYSFWQGLHWFE-UHFFFAOYSA-N
Associated Targets(non-human)
PYK Pyruvate kinase (6726 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: 327.28 | Molecular Weight (Monoisotopic): 327.0177 | AlogP: 3.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.73 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):