| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392433
Max Phase: Preclinical
Molecular Formula: C14H13N3O3S
Molecular Weight: 303.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCc2cc(S(=O)(=O)Nc3ccccn3)ccc2N1
Standard InChI: InChI=1S/C14H13N3O3S/c18-14-7-4-10-9-11(5-6-12(10)16-14)21(19,20)17-13-3-1-2-8-15-13/h1-3,5-6,8-9H,4,7H2,(H,15,17)(H,16,18)
Standard InChI Key: NGOFGKIJZDMOLS-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: 303.34 | Molecular Weight (Monoisotopic): 303.0678 | AlogP: 1.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.97 | CX Basic pKa: 0.47 | CX LogP: 1.38 | CX LogD: 0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):