| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392470
Max Phase: Preclinical
Molecular Formula: C21H18N2O3S
Molecular Weight: 378.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCc2cc(S(=O)(=O)Nc3ccccc3-c3ccccc3)ccc2N1
Standard InChI: InChI=1S/C21H18N2O3S/c24-21-13-10-16-14-17(11-12-19(16)22-21)27(25,26)23-20-9-5-4-8-18(20)15-6-2-1-3-7-15/h1-9,11-12,14,23H,10,13H2,(H,22,24)
Standard InChI Key: PFFYFTUTHAVQCU-UHFFFAOYSA-N
Associated Targets(non-human)
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: 378.45 | Molecular Weight (Monoisotopic): 378.1038 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.63 | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -1.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):