AR231453   Click here for help

GtoPdb Ligand ID: 5653

Synonyms: AR 231453 | AR-231,453 | AR-231453
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 168.31
Molecular weight 505.15
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=N(=O)c1c(ncnc1N1CCC(CC1)c1onc(n1)C(C)C)Nc1ccc(cc1F)S(=O)(=O)C
Isomeric SMILES O=N(=O)c1c(ncnc1N1CCC(CC1)c1onc(n1)C(C)C)Nc1ccc(cc1F)S(=O)(=O)C
InChI InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)
InChI Key DGBKNTVAKIFYNU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
Synonyms Click here for help
AR 231453 | AR-231,453 | AR-231453
Database Links Click here for help
CAS Registry No. 733750-99-7 (source: Scifinder)
ChEMBL Ligand CHEMBL461384
GtoPdb PubChem SID 178102281
PubChem CID 24939268
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Wikipedia AR-231,453