| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201754
Max Phase: Preclinical
Molecular Formula: C17H17ClN2O3S
Molecular Weight: 364.85
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CC3)cc1Cl
Standard InChI: InChI=1S/C17H17ClN2O3S/c1-10-3-5-13(9-14(10)18)20-24(22,23)16-8-12-4-6-17(21)19-15(12)7-11(16)2/h3,5,7-9,20H,4,6H2,1-2H3,(H,19,21)
Standard InChI Key: FBDJXWMQASRPTJ-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: 364.85 | Molecular Weight (Monoisotopic): 364.0648 | AlogP: 3.64 | #Rotatable Bonds: 3 |
| 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: 8.03 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -1.79 |
References
| 1. Arora S, Joshi G, Chaturvedi A, Heuser M, Patil S, Kumar R.. (2022) A Perspective on Medicinal Chemistry Approaches for Targeting Pyruvate Kinase M2., 65 (2.0): [PMID:34726055] [10.1021/acs.jmedchem.1c00981] |
Source
Source(1):