compound 58 [PMID: 21273063]   

GtoPdb Ligand ID: 5748

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 93.66
Molecular weight 436.13
XLogP 4.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1cnc(nc1)N1CCC(CC1)C1CC1CCOc1ccc(cn1)S(=O)(=O)C
Isomeric SMILES Clc1cnc(nc1)N1CCC(CC1)[C@H]1C[C@H]1CCOc1ccc(cn1)S(=O)(=O)C
InChI InChI=1S/C20H25ClN4O3S/c1-29(26,27)17-2-3-19(22-13-17)28-9-6-15-10-18(15)14-4-7-25(8-5-14)20-23-11-16(21)12-24-20/h2-3,11-15,18H,4-10H2,1H3/t15-,18-/m1/s1
InChI Key XFJBGINZIMNZBW-CRAIPNDOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-chloro-2-{4-[(1R,2S)-2-{2-[(5-methanesulfonylpyridin-2-yl)oxy]ethyl}cyclopropyl]piperidin-1-yl}pyrimidine
Database Links
ChEMBL Ligand CHEMBL1771100
GtoPdb PubChem SID 178102374
PubChem CID 53235534
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