| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5169764
Max Phase: Preclinical
Molecular Formula: C18H16FN3S2
Molecular Weight: 357.48
Associated Items:
Representations
Canonical SMILES: CCc1nnc(SCc2ccccc2F)c2cc3sc(C)cc3n12
Standard InChI: InChI=1S/C18H16FN3S2/c1-3-17-20-21-18(23-10-12-6-4-5-7-13(12)19)15-9-16-14(22(15)17)8-11(2)24-16/h4-9H,3,10H2,1-2H3
Standard InChI Key: QGZBVQZPPNEBQV-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: 357.48 | Molecular Weight (Monoisotopic): 357.0770 | AlogP: 5.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.91 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: -2.33 |
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):