| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5091541
Max Phase: Preclinical
Molecular Formula: C22H24F3N3O2
Molecular Weight: 419.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCOc1ccc(C#N)c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
Standard InChI: InChI=1S/C22H24F3N3O2/c1-29-12-13-30-21-7-2-17(15-26)18(14-21)16-27-8-10-28(11-9-27)20-5-3-19(4-6-20)22(23,24)25/h2-7,14H,8-13,16H2,1H3
Standard InChI Key: TVJUJHRTYLMXKG-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: 419.45 | Molecular Weight (Monoisotopic): 419.1821 | AlogP: 3.92 | #Rotatable Bonds: 7 |
| 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: 6.30 | CX LogP: 4.18 | CX LogD: 4.15 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.83 |
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):