| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273057
Max Phase: Preclinical
Molecular Formula: C14H10N6
Molecular Weight: 262.28
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=Nc1ccc(/C=C/c2ccc(N=[N+]=[N-])cc2)cc1
Standard InChI: InChI=1S/C14H10N6/c15-19-17-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)18-20-16/h1-10H/b2-1+
Standard InChI Key: HWEONUWVYWIJPF-OWOJBTEDSA-N
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: 262.28 | Molecular Weight (Monoisotopic): 262.0967 | AlogP: 5.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.52 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 4.93 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.29 | Np Likeness Score: -0.04 |
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):