| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5084649
Max Phase: Preclinical
Molecular Formula: C19H25N3O3
Molecular Weight: 343.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2ccc(OCCCN(C)C)c(N)c2)cc1
Standard InChI: InChI=1S/C19H25N3O3/c1-22(2)11-4-12-25-18-10-5-14(13-17(18)20)19(23)21-15-6-8-16(24-3)9-7-15/h5-10,13H,4,11-12,20H2,1-3H3,(H,21,23)
Standard InChI Key: CRELPSFHXUNLMQ-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: 343.43 | Molecular Weight (Monoisotopic): 343.1896 | AlogP: 2.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.82 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 2.00 | CX LogD: 0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.20 |
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):