| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281504
Max Phase: Preclinical
Molecular Formula: C18H16N2Na2O8S2
Molecular Weight: 454.48
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(/C=C/c2ccc(NC(C)=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
Standard InChI: InChI=1S/C18H18N2O8S2.2Na/c1-11(21)19-15-7-5-13(17(9-15)29(23,24)25)3-4-14-6-8-16(20-12(2)22)10-18(14)30(26,27)28;;/h3-10H,1-2H3,(H,19,21)(H,20,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b4-3+;;
Standard InChI Key: SVHHNKBHDVTVCG-CZEFNJPISA-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: 454.48 | Molecular Weight (Monoisotopic): 454.0505 | AlogP: 2.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 166.94 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.67 | CX Basic pKa: | CX LogP: 1.15 | CX LogD: -3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -0.49 |
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):