ID: ALA5080317

Max Phase: Preclinical

Molecular Formula: C30H36ClF3N4

Molecular Weight: 545.09

Molecule Type: Unknown

Associated Items:

Representations

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

Associated Targets(Human)

Huh-7.5 200 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Hepatitis C virus 23859 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 545.09Molecular Weight (Monoisotopic): 544.2581AlogP: 6.26#Rotatable Bonds: 9
Polar Surface Area: 12.96Molecular Species: BASEHBA: 4HBD: 0
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 8.90CX LogP: 6.88CX LogD: 5.19
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.31Np Likeness Score: -1.43

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