| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189727
Max Phase: Preclinical
Molecular Formula: C18H18N4O4S8
Molecular Weight: 610.90
Associated Items:
Representations
Canonical SMILES: O=C1C=C(C(CSC(=S)NN2CCOSS2)SC(=S)NN2CCOSS2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C18H18N4O4S8/c23-14-9-13(16(24)12-4-2-1-3-11(12)14)15(30-18(28)20-22-6-8-26-34-32-22)10-29-17(27)19-21-5-7-25-33-31-21/h1-4,9,15H,5-8,10H2,(H,19,27)(H,20,28)
Standard InChI Key: VLBGLKHXECHGPC-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: 610.90 | Molecular Weight (Monoisotopic): 609.9094 | AlogP: 4.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.14 | Molecular Species: ACID | HBA: 14 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.28 | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 2.87 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: 0.03 |
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):