| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392358
Max Phase: Preclinical
Molecular Formula: C13H8N2O4S2
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccnc1SC1=NS(=O)(=O)c2ccccc21
Standard InChI: InChI=1S/C13H8N2O4S2/c16-13(17)9-5-3-7-14-11(9)20-12-8-4-1-2-6-10(8)21(18,19)15-12/h1-7H,(H,16,17)
Standard InChI Key: BYRMQKWWVJBNNQ-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: 320.35 | Molecular Weight (Monoisotopic): 319.9925 | AlogP: 2.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 96.69 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.74 | CX Basic pKa: 4.20 | CX LogP: 1.41 | CX LogD: -1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):