| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5089719
Max Phase: Preclinical
Molecular Formula: C17H18N2O5
Molecular Weight: 330.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(C(=O)Nc2ccc(OC)cc2)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C17H18N2O5/c1-3-10-24-16-9-4-12(11-15(16)19(21)22)17(20)18-13-5-7-14(23-2)8-6-13/h4-9,11H,3,10H2,1-2H3,(H,18,20)
Standard InChI Key: ASDOJUATGPRESG-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 330.34 | Molecular Weight (Monoisotopic): 330.1216 | AlogP: 3.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.62 |
References
| 1. Liu Y, Li J, Gu Y, Ma L, Cen S, Peng Z, Hu L.. (2022) Synthesis and structure-activity relationship study of new biaryl amide derivatives and their inhibitory effects against hepatitis C virus., 228 [PMID:34883293] [10.1016/j.ejmech.2021.114033] |
Source
Source(1):