compound 33 [PMID: 19908842]   Click here for help

GtoPdb Ligand ID: 8874

Compound class: Synthetic organic
Comment: Compound 33 was developed in a study to identify anti-parasitic compounds which are inhibitors of Trypanosomal cysteine proteases [1]. The lead compounds were tetsed against a panel of human proteases to assess selectivity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 79.42
Molecular weight 336.07
XLogP 3.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1nc(Nc2cc(F)cc(c2)F)c2c(n1)n(cn2)CC(F)F
Isomeric SMILES N#Cc1nc(Nc2cc(F)cc(c2)F)c2c(n1)n(cn2)CC(F)F
InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
InChI Key VMJFQUMKCMNFSX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-(3,5-difluoroanilino)-9-(2,2-difluoroethyl)purine-2-carbonitrile
Database Links Click here for help
ChEMBL Ligand CHEMBL578159
GtoPdb PubChem SID 252827531
PubChem CID 44143089
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