fexaramine   Click here for help

GtoPdb Ligand ID: 2744

Abbreviated name: FEX
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 49.85
Molecular weight 496.27
XLogP 7.4
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C=Cc1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(cc1)N(C)C
Isomeric SMILES COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(cc1)N(C)C
InChI InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
InChI Key VLQTUNDJHLEFEQ-KGENOOAVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (Z)-3-[3-[cyclohexanecarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
Database Links Click here for help
CAS Registry No. 574013-66-4 (source: Scifinder)
ChEBI CHEBI:80003
ChEMBL Ligand CHEMBL192966
DrugBank Ligand DB02545
GtoPdb PubChem SID 135650259
PubChem CID 5326713
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SynPHARM 6415 (in complex with Farnesoid X receptor)
Wikipedia Fexaramine

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Tocris
Fexaramine
Cat. No. 2563