ID: ALA5174489
Chembl Id: CHEMBL5174489
PubChem CID: 168272482
Max Phase: Preclinical
Molecular Formula: C23H20N2O11S
Molecular Weight: 532.48
Associated Items:
Canonical SMILES: O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCN(C(=O)CC(O)(C(=O)O)C(=O)O)CC3)c(O)cc21
Standard InChI: InChI=1S/C23H20N2O11S/c26-16-9-14-15(20(29)13-4-2-1-3-12(13)19(14)28)10-17(16)37(35,36)25-7-5-24(6-8-25)18(27)11-23(34,21(30)31)22(32)33/h1-4,9-10,26,34H,5-8,11H2,(H,30,31)(H,32,33)
Standard InChI Key: ITERQQOMXMMVOC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 532.48 | Molecular Weight (Monoisotopic): 532.0788 | AlogP: -0.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 206.89 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.10 | CX Basic pKa: ┄ | CX LogP: -0.29 | CX LogD: -8.50 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -0.44 |
| 1. Nain-Perez A, Foller Füchtbauer A, Håversen L, Lulla A, Gao C, Matic J, Monjas L, Rodríguez A, Brear P, Kim W, Hyvönen M, Borén J, Mardinoglu A, Uhlen M, Grøtli M.. (2022) Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase., 234 [PMID:35290845] [10.1016/j.ejmech.2022.114270] |
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