| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189951
Max Phase: Preclinical
Molecular Formula: C20H13IO5S2
Molecular Weight: 524.36
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3I)cc2)SC1=S
Standard InChI: InChI=1S/C20H13IO5S2/c21-15-4-2-1-3-13(15)19(25)26-12-7-5-11(6-8-12)9-16-18(24)14(10-17(22)23)20(27)28-16/h1-9,14H,10H2,(H,22,23)/b16-9-
Standard InChI Key: ATBVIIULFXJEGF-SXGWCWSVSA-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: 524.36 | Molecular Weight (Monoisotopic): 523.9249 | AlogP: 4.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.96 | CX Basic pKa: | CX LogP: 5.56 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.20 | Np Likeness Score: -0.49 |
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):