| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310883
Max Phase: Preclinical
Molecular Formula: C13H10BrNO3
Molecular Weight: 308.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O/N=C(/c1ccccc1O)c1cc(Br)ccc1O
Standard InChI: InChI=1S/C13H10BrNO3/c14-8-5-6-12(17)10(7-8)13(15-18)9-3-1-2-4-11(9)16/h1-7,16-18H/b15-13-
Standard InChI Key: MQKABNKMWZDTKY-SQFISAMPSA-N
Associated Targets(Human)
Glutathione S-transferase A1 120 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: 308.13 | Molecular Weight (Monoisotopic): 306.9844 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.05 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.63 | CX Basic pKa: 1.02 | CX LogP: 3.60 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.45 | Np Likeness Score: -0.25 |
References
| 1. Perperopoulou FD, Tsoungas PG, Thireou TN, Rinotas VE, Douni EK, Eliopoulos EE, Labrou NE, Clonis YD.. (2014) 2,2'-Dihydroxybenzophenones and their carbonyl N-analogues as inhibitor scaffolds for MDR-involved human glutathione transferase isoenzyme A1-1., 22 (15): [PMID:25002233] [10.1016/j.bmc.2014.06.007] |
Source
Source(1):