| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287526
Max Phase: Preclinical
Molecular Formula: C14H8N2Na2O10S2
Molecular Weight: 430.37
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
Standard InChI: InChI=1S/C14H10N2O10S2.2Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b2-1+;;
Standard InChI Key: SDCDTWFAOKXZHD-SEPHDYHBSA-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: 430.37 | Molecular Weight (Monoisotopic): 429.9777 | AlogP: 2.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 195.02 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -3.23 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: -2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.30 | Np Likeness Score: -0.51 |
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):