| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274026
Max Phase: Preclinical
Molecular Formula: C19H22F4N4O3S
Molecular Weight: 462.47
Associated Items:
Representations
Canonical SMILES: Nc1cccc(F)c1CN(CCC1CCS(=O)(=O)CC1)C(=O)c1cc(C(F)(F)F)n[nH]1
Standard InChI: InChI=1S/C19H22F4N4O3S/c20-14-2-1-3-15(24)13(14)11-27(7-4-12-5-8-31(29,30)9-6-12)18(28)16-10-17(26-25-16)19(21,22)23/h1-3,10,12H,4-9,11,24H2,(H,25,26)
Standard InChI Key: GASMZUDGPKMAEI-UHFFFAOYSA-N
Associated Targets(Human)
Pyruvate kinase isozymes M1/M2 14841 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 462.47 | Molecular Weight (Monoisotopic): 462.1349 | AlogP: 3.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.18 | CX Basic pKa: 2.29 | CX LogP: 1.46 | CX LogD: 1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.73 |
References
| 1. Rathod B, Chak S, Patel S, Shard A.. (2021) Tumor pyruvate kinase M2 modulators: a comprehensive account of activators and inhibitors as anticancer agents., 12 (7.0): [PMID:34355179] [10.1039/D1MD00045D] |
Source
Source(1):