| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310667
Max Phase: Preclinical
Molecular Formula: C25H18O3
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(-c2ccccc2)ccc1O)c1cc(-c2ccccc2)ccc1O
Standard InChI: InChI=1S/C25H18O3/c26-23-13-11-19(17-7-3-1-4-8-17)15-21(23)25(28)22-16-20(12-14-24(22)27)18-9-5-2-6-10-18/h1-16,26-27H
Standard InChI Key: SRCMXUXPCHTCCG-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: 366.42 | Molecular Weight (Monoisotopic): 366.1256 | AlogP: 5.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.73 | CX Basic pKa: | CX LogP: 7.42 | CX LogD: 6.41 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -0.07 |
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):