| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5089550
Max Phase: Preclinical
Molecular Formula: C30H35F2N5
Molecular Weight: 503.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
Standard InChI: InChI=1S/C30H35F2N5/c1-34(2)14-15-35(3)29-13-8-25(21-33)26(20-29)22-36-16-18-37(19-17-36)30(23-4-9-27(31)10-5-23)24-6-11-28(32)12-7-24/h4-13,20,30H,14-19,22H2,1-3H3
Standard InChI Key: GUBWKTOMKNMZFD-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: 503.64 | Molecular Weight (Monoisotopic): 503.2861 | AlogP: 4.74 | #Rotatable Bonds: 9 |
| Polar Surface Area: 36.75 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.87 | CX LogP: 5.54 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: -1.57 |
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):