tifluadom   Click here for help

GtoPdb Ligand ID: 1667

Compound class: Synthetic organic
Comment: The INN-assigned compound tifluadom is a racemic mixture of two enantiomers. The structure shown here does not specify stereochemistry and represents the mixture.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 72.94
Molecular weight 393.13
XLogP 4.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccsc1)NCC1CN=C(c2c(N1C)cccc2)c1ccccc1F
Isomeric SMILES O=C(c1ccsc1)NCC1CN=C(c2c(N1C)cccc2)c1ccccc1F
InChI InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)
InChI Key NPGABYHTDVGGJK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide
International Nonproprietary Names Click here for help
INN number INN
5267 tifluadom
Database Links Click here for help
BindingDB Ligand 50049805
CAS Registry No. 83386-35-0 (source: Scifinder)
ChEMBL Ligand CHEMBL169703
GtoPdb PubChem SID 135651262
PubChem CID 115208
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Wikipedia Tifluadom