| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310885
Max Phase: Preclinical
Molecular Formula: C27H21BrO3
Molecular Weight: 473.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)c1cc(Br)ccc1OCc1ccccc1
Standard InChI: InChI=1S/C27H21BrO3/c28-22-15-16-26(31-19-21-11-5-2-6-12-21)24(17-22)27(29)23-13-7-8-14-25(23)30-18-20-9-3-1-4-10-20/h1-17H,18-19H2
Standard InChI Key: CIYLCFHWQBXIGL-UHFFFAOYSA-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: 473.37 | Molecular Weight (Monoisotopic): 472.0674 | AlogP: 6.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.33 | CX LogD: 7.33 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -0.60 |
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):