| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5087903
Max Phase: Preclinical
Molecular Formula: C25H30ClN5O
Molecular Weight: 452.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCCN(c2ccc(C#N)c(CN3CCN(C(=O)c4ccc(Cl)cc4)CC3)c2)CC1
Standard InChI: InChI=1S/C25H30ClN5O/c1-28-9-2-10-30(14-11-28)24-8-5-21(18-27)22(17-24)19-29-12-15-31(16-13-29)25(32)20-3-6-23(26)7-4-20/h3-8,17H,2,9-16,19H2,1H3
Standard InChI Key: AFNXWQINFQFMDT-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: 452.00 | Molecular Weight (Monoisotopic): 451.2139 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.82 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 3.32 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.71 | Np Likeness Score: -1.92 |
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):