GR 125487   

GtoPdb Ligand ID: 248

Synonyms: GR-125487 | GR125487
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 109.11
Molecular weight 427.16
XLogP 2.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1[nH]c2c(c1C(=O)OCC1CCN(CC1)CCNS(=O)(=O)C)cc(cc2)F
Isomeric SMILES COc1[nH]c2c(c1C(=O)OCC1CCN(CC1)CCNS(=O)(=O)C)cc(cc2)F
InChI InChI=1S/C19H26FN3O5S/c1-27-18-17(15-11-14(20)3-4-16(15)22-18)19(24)28-12-13-5-8-23(9-6-13)10-7-21-29(2,25)26/h3-4,11,13,21-22H,5-10,12H2,1-2H3
InChI Key SSPCCAYAIDNNJX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate
Synonyms
GR-125487 | GR125487
Database Links
CAS Registry No. 144625-67-2 (source: Scifinder)
ChEMBL Ligand CHEMBL471233
GtoPdb PubChem SID 135650310
PubChem CID 4284721
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