| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200212
Max Phase: Preclinical
Molecular Formula: C25H18N2O9
Molecular Weight: 490.42
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1ccc(CNC(=O)Nc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1C(=O)O
Standard InChI: InChI=1S/C25H18N2O9/c28-18(29)8-12-6-5-11(7-15(12)24(34)35)10-26-25(36)27-17-9-16-19(23(33)22(17)32)21(31)14-4-2-1-3-13(14)20(16)30/h1-7,9,32-33H,8,10H2,(H,28,29)(H,34,35)(H2,26,27,36)
Standard InChI Key: XARRCYVPCCGREF-UHFFFAOYSA-N
Associated Targets(Human)
PKLR Tclin Pyruvate kinase isozymes R/L (2627 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: 490.42 | Molecular Weight (Monoisotopic): 490.1012 | AlogP: 2.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 190.33 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.36 | CX Basic pKa: | CX LogP: 3.11 | CX LogD: -4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -0.12 |
References
| 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] |
Source
Source(1):