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ID: ALA5080317
Max Phase: Preclinical
Molecular Formula: C30H36ClF3N4
Molecular Weight: 545.09
Molecule Type: Unknown
Associated Items:
ID: ALA5080317
Max Phase: Preclinical
Molecular Formula: C30H36ClF3N4
Molecular Weight: 545.09
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)CCN(C)c1ccc(C(F)(F)F)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
Standard InChI: InChI=1S/C30H36ClF3N4/c1-35(2)15-16-36(3)27-13-14-28(30(32,33)34)25(21-27)22-37-17-19-38(20-18-37)29(23-7-5-4-6-8-23)24-9-11-26(31)12-10-24/h4-14,21,29H,15-20,22H2,1-3H3
Standard InChI Key: WQQIYNFINBLLPY-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 545.09 | Molecular Weight (Monoisotopic): 544.2581 | AlogP: 6.26 | #Rotatable Bonds: 9 |
Polar Surface Area: 12.96 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
#RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 8.90 | CX LogP: 6.88 | CX LogD: 5.19 |
Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.43 |
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(1):