| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310884
Max Phase: Preclinical
Molecular Formula: C19H15NO3
Molecular Weight: 305.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O/N=C(/c1ccccc1O)c1cc(-c2ccccc2)ccc1O
Standard InChI: InChI=1S/C19H15NO3/c21-17-9-5-4-8-15(17)19(20-23)16-12-14(10-11-18(16)22)13-6-2-1-3-7-13/h1-12,21-23H/b20-19-
Standard InChI Key: VRNQEKRAVGJKQB-VXPUYCOJSA-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: 305.33 | Molecular Weight (Monoisotopic): 305.1052 | AlogP: 3.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.05 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.77 | CX Basic pKa: 2.00 | CX LogP: 4.48 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: -0.08 |
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):