| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310886
Max Phase: Preclinical
Molecular Formula: C19H14O3
Molecular Weight: 290.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1O)c1cc(-c2ccccc2)ccc1O
Standard InChI: InChI=1S/C19H14O3/c20-17-9-5-4-8-15(17)19(22)16-12-14(10-11-18(16)21)13-6-2-1-3-7-13/h1-12,20-21H
Standard InChI Key: WBDOHKCDPBLZOB-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: 290.32 | Molecular Weight (Monoisotopic): 290.0943 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.78 | CX Basic pKa: | CX LogP: 5.77 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | 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] |
| 2. Surana K, Chaudhary B, Diwaker M, Sharma S.. (2018) Benzophenone: a ubiquitous scaffold in medicinal chemistry., 9 (11): [PMID:30542530] [10.1039/C8MD00300A] |
Source
Source(1):