| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392465
Max Phase: Preclinical
Molecular Formula: C19H18N4O4S
Molecular Weight: 398.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NS(=O)(=O)c2cc3c(cc2-c2cn[nH]c2)NC(=O)CO3)cc1C
Standard InChI: InChI=1S/C19H18N4O4S/c1-11-3-4-14(5-12(11)2)23-28(25,26)18-7-17-16(22-19(24)10-27-17)6-15(18)13-8-20-21-9-13/h3-9,23H,10H2,1-2H3,(H,20,21)(H,22,24)
Standard InChI Key: QGZRLGJAYWKBMA-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: 398.44 | Molecular Weight (Monoisotopic): 398.1049 | AlogP: 2.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.55 | CX Basic pKa: 2.24 | CX LogP: 2.22 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):