| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274741
Max Phase: Preclinical
Molecular Formula: C28H22N2Na2O10S2
Molecular Weight: 612.64
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(CCc2ccc(NC(=O)Oc3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)Oc1ccccc1.[Na+].[Na+]
Standard InChI: InChI=1S/C28H24N2O10S2.2Na/c31-27(39-23-7-3-1-4-8-23)29-21-15-13-19(25(17-21)41(33,34)35)11-12-20-14-16-22(18-26(20)42(36,37)38)30-28(32)40-24-9-5-2-6-10-24;;/h1-10,13-18H,11-12H2,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
Standard InChI Key: XOAKHFRFQHYJHK-UHFFFAOYSA-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: 612.64 | Molecular Weight (Monoisotopic): 612.0872 | AlogP: 5.19 | #Rotatable Bonds: 9 |
| Polar Surface Area: 185.40 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -2.66 | CX Basic pKa: | CX LogP: 1.87 | CX LogD: 1.15 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.18 | Np Likeness Score: -0.47 |
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):