| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310666
Max Phase: Preclinical
Molecular Formula: C19H15N3O3
Molecular Weight: 333.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NN=C(c1ccccc1O)c1ccccc1O)c1ccccn1
Standard InChI: InChI=1S/C19H15N3O3/c23-16-10-3-1-7-13(16)18(14-8-2-4-11-17(14)24)21-22-19(25)15-9-5-6-12-20-15/h1-12,23-24H,(H,22,25)
Standard InChI Key: ADEYMDJPOUCIBZ-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: 333.35 | Molecular Weight (Monoisotopic): 333.1113 | AlogP: 2.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.26 | CX Basic pKa: 1.72 | CX LogP: 3.27 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -0.90 |
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):