| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171047
Max Phase: Preclinical
Molecular Formula: C14H9NO4S2
Molecular Weight: 319.36
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(SC2=NS(=O)(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C14H9NO4S2/c16-14(17)9-5-7-10(8-6-9)20-13-11-3-1-2-4-12(11)21(18,19)15-13/h1-8H,(H,16,17)
Standard InChI Key: LABKIXIZKCQJOX-UHFFFAOYSA-N
Associated Targets(Human)
PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
Associated Targets(non-human)
PYK Pyruvate kinase (6726 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 319.36 | Molecular Weight (Monoisotopic): 318.9973 | AlogP: 2.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.80 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.99 | CX Basic pKa: | CX LogP: 2.75 | CX LogD: -0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -1.29 |
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):