S5A1   Click here for help

GtoPdb Ligand ID: 10116

Compound class: Synthetic organic
Comment: Selective SST5 receptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 82.11
Molecular weight 463.25
XLogP 4.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1cc(CN2CCC3(CC2)NC(=O)N(C3)c2ccc(cc2)C(=O)O)c(cc1C)C1CC1
Isomeric SMILES CCOc1cc(CN2CCC3(CC2)NC(=O)N(C3)c2ccc(cc2)C(=O)O)c(cc1C)C1CC1
InChI InChI=1S/C27H33N3O4/c1-3-34-24-15-21(23(14-18(24)2)19-4-5-19)16-29-12-10-27(11-13-29)17-30(26(33)28-27)22-8-6-20(7-9-22)25(31)32/h6-9,14-15,19H,3-5,10-13,16-17H2,1-2H3,(H,28,33)(H,31,32)
InChI Key WERPJWHERZIQSB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[8-[(2-cyclopropyl-5-ethoxy-4-methylphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzoic acid
Database Links Click here for help
GtoPdb PubChem SID 381118826
PubChem CID 124138271
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