| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093061
Max Phase: Preclinical
Molecular Formula: C22H28N4O5
Molecular Weight: 428.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2ccc(OCCCN3CCN(C)CC3)c([N+](=O)[O-])c2)cc1
Standard InChI: InChI=1S/C22H28N4O5/c1-24-11-13-25(14-12-24)10-3-15-31-21-9-4-17(16-20(21)26(28)29)22(27)23-18-5-7-19(30-2)8-6-18/h4-9,16H,3,10-15H2,1-2H3,(H,23,27)
Standard InChI Key: KNWUERGGXSHEMK-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: 428.49 | Molecular Weight (Monoisotopic): 428.2060 | AlogP: 2.87 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 8.00 | CX LogP: 2.62 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -1.70 |
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):