CID16197121   Click here for help

GtoPdb Ligand ID: 8579

Compound class: Synthetic organic
Comment: Ras-Converting Enzyme (RCE1) iInhibitor from a confirmatory PubChem BioAssay. This protein is one of of the post-prenylation-processing enzymes that are targets for oncogenesis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 96.03
Molecular weight 437.17
XLogP 4.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCCC1C(OCC)OC(=CC1c1csc2c1cccc2)C(=O)Nc1ccccc1
Isomeric SMILES OCCC[C@@H]1[C@@H](OCC)OC(=C[C@H]1c1csc2c1cccc2)C(=O)Nc1ccccc1
InChI InChI=1S/C25H27NO4S/c1-2-29-25-19(12-8-14-27)20(21-16-31-23-13-7-6-11-18(21)23)15-22(30-25)24(28)26-17-9-4-3-5-10-17/h3-7,9-11,13,15-16,19-20,25,27H,2,8,12,14H2,1H3,(H,26,28)/t19-,20+,25-/m0/s1
InChI Key DPIFUIZFNOZKRB-DFIYOIEZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R,5S,6S)-4-(1-benzothiophen-3-yl)-6-ethoxy-5-(3-hydroxypropyl)-N-phenyl-5,6-dihydro-4H-pyran-2-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1302410
GtoPdb PubChem SID 252166780
PubChem CID 16197121
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