| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427781
Max Phase: Preclinical
Molecular Formula: C14H12BrClN2O2S2
Molecular Weight: 419.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCCc1c[nH]c2ccccc12)c1cc(Br)c(Cl)s1
Standard InChI: InChI=1S/C14H12BrClN2O2S2/c15-11-7-13(21-14(11)16)22(19,20)18-6-5-9-8-17-12-4-2-1-3-10(9)12/h1-4,7-8,17-18H,5-6H2
Standard InChI Key: GFFPHNCWJPRDOK-UHFFFAOYSA-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: Small molecule | 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: 419.75 | Molecular Weight (Monoisotopic): 417.9212 | AlogP: 4.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.57 | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -1.18 |
References
| 1. Magee TV.. (2015) Progress in discovery of small-molecule modulators of protein-protein interactions via fragment screening., 25 (12): [PMID:25971770] [10.1016/j.bmcl.2015.04.089] |
| 2. Johnson CN, Erlanson DA, Murray CW, Rees DC.. (2017) Fragment-to-Lead Medicinal Chemistry Publications in 2015., 60 (1): [PMID:27739691] [10.1021/acs.jmedchem.6b01123] |
Source
Source(1):