ID: ALA3310889
Chembl Id: CHEMBL3310889
PubChem CID: 136035724
Max Phase: Preclinical
Molecular Formula: C15H13BrN2O3
Molecular Weight: 349.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N/N=C(/c1ccccc1O)c1cc(Br)ccc1O
Standard InChI: InChI=1S/C15H13BrN2O3/c1-9(19)17-18-15(11-4-2-3-5-13(11)20)12-8-10(16)6-7-14(12)21/h2-8,20-21H,1H3,(H,17,19)/b18-15-
Standard InChI Key: DMQSEOCYTDGKGA-SDXDJHTJSA-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: 349.18 | Molecular Weight (Monoisotopic): 348.0110 | AlogP: 2.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.04 | CX Basic pKa: 0.17 | CX LogP: 3.02 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -0.58 |
| 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] |
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