ID: ALA3310887
Chembl Id: CHEMBL3310887
PubChem CID: 136035723
Max Phase: Preclinical
Molecular Formula: C20H16N2O3
Molecular Weight: 332.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NN=C(c1ccccc1O)c1ccccc1O)c1ccccc1
Standard InChI: InChI=1S/C20H16N2O3/c23-17-12-6-4-10-15(17)19(16-11-5-7-13-18(16)24)21-22-20(25)14-8-2-1-3-9-14/h1-13,23-24H,(H,22,25)
Standard InChI Key: MVJBEPLPPOMRIL-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: 332.36 | Molecular Weight (Monoisotopic): 332.1161 | AlogP: 3.28 | #Rotatable Bonds: 4 |
| 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: 8.31 | CX Basic pKa: 0.64 | CX LogP: 4.10 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -0.64 |
| 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] |
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