| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5085146
Max Phase: Preclinical
Molecular Formula: C28H29F2N3O2
Molecular Weight: 477.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCOc1ccc(C#N)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
Standard InChI: InChI=1S/C28H29F2N3O2/c1-34-16-17-35-27-11-6-23(19-31)24(18-27)20-32-12-14-33(15-13-32)28(21-2-7-25(29)8-3-21)22-4-9-26(30)10-5-22/h2-11,18,28H,12-17,20H2,1H3
Standard InChI Key: UJSFCJPXUONANL-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7.5 200 Activities
Associated Targets(non-human)
Hepatitis C virus 23859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 477.56 | Molecular Weight (Monoisotopic): 477.2228 | AlogP: 4.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 48.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.52 | CX LogP: 5.21 | CX LogD: 5.15 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -1.52 |
References
| 1. Wang Y, Li J, Tan J, Yang B, Quan Y, Peng Z, Li Y, Li Z.. (2022) Design, Synthesis, and Biological Evaluation of 2-((4-Bisarylmethyl-piperazin-1-yl)methyl)benzonitrile Derivatives as HCV Entry Inhibitors., 65 (3.0): [PMID:35050619] [10.1021/acs.jmedchem.1c01637] |
Source
Source(1):