| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4640738
Max Phase: Preclinical
Molecular Formula: C18H24ClNO3
Molecular Weight: 337.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC1(CC(=O)O)OCCC2c3c(CC)ccc(Cl)c3NC21
Standard InChI: InChI=1S/C18H24ClNO3/c1-3-8-18(10-14(21)22)17-12(7-9-23-18)15-11(4-2)5-6-13(19)16(15)20-17/h5-6,12,17,20H,3-4,7-10H2,1-2H3,(H,21,22)
Standard InChI Key: VKTVUCGOLRTKFR-UHFFFAOYSA-N
Associated Targets(non-human)
Hepatitis C virus NS5B RNA-dependent RNA polymerase 3026 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: 337.85 | Molecular Weight (Monoisotopic): 337.1445 | AlogP: 4.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.56 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.59 | CX Basic pKa: 2.49 | CX LogP: 3.97 | CX LogD: 1.23 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: 0.53 |
References
| 1. Ganta NM, Gedda G, Rathnakar B, Satyanarayana M, Yamajala B, Ahsan MJ, Jadav SS, Balaraju T.. (2019) A review on HCV inhibitors: Significance of non-structural polyproteins., 164 [PMID:30639895] [10.1016/j.ejmech.2018.12.045] |
Source
Source(1):