| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279331
Max Phase: Preclinical
Molecular Formula: C24H28N2Na2O10S2
Molecular Weight: 570.64
Associated Items:
Representations
Canonical SMILES: CC(C)COC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)OCC(C)C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
Standard InChI: InChI=1S/C24H30N2O10S2.2Na/c1-15(2)13-35-23(27)25-19-9-7-17(21(11-19)37(29,30)31)5-6-18-8-10-20(12-22(18)38(32,33)34)26-24(28)36-14-16(3)4;;/h5-12,15-16H,13-14H2,1-4H3,(H,25,27)(H,26,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b6-5+;;
Standard InChI Key: UEKBYQNZTYTJOM-TXOOBNKBSA-L
Associated Targets(Human)
DNA repair protein RAD51 homolog 1 504 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: 570.64 | Molecular Weight (Monoisotopic): 570.1342 | AlogP: 4.76 | #Rotatable Bonds: 10 |
| Polar Surface Area: 185.40 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -2.69 | CX Basic pKa: | CX LogP: 0.80 | CX LogD: 0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: -0.45 |
References
| 1. Demeyer A, Fonteneau L, Liennard M, Foyer C, Weigel P, Laurent AD, Lebreton J, Fleury F, Mathé-Allainmat M.. (2023) Synthesis and biological evaluation of DIDS analogues as efficient inhibitors of RAD51 involved in homologous recombination., 87 [PMID:36990245] [10.1016/j.bmcl.2023.129261] |
Source
Source(1):