ID: ALA3310888
Chembl Id: CHEMBL3310888
PubChem CID: 118706870
Max Phase: Preclinical
Molecular Formula: C13H9BrO3
Molecular Weight: 293.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccccc1O)c1cc(Br)ccc1O
Standard InChI: InChI=1S/C13H9BrO3/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,15-16H
Standard InChI Key: PMWHELZQDIMHBK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 293.12 | Molecular Weight (Monoisotopic): 291.9735 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.56 | CX Basic pKa: ┄ | CX LogP: 4.89 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.25 |
| 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(1):
