compound 5 [PMID: 22533316]   

GtoPdb Ligand ID: 6715

Compound class: Synthetic organic
Comment: The structure of this ligand was drawn as shown in the listed reference. CID 10159157 shows the non-chiral compound.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 53.01
Molecular weight 420.22
XLogP 4.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCN(CCCC#CC1CCC(CC1)N(C(=O)Oc1ccc(cc1)Cl)C)CC
Isomeric SMILES OCCN(CCCC#C[C@@H]1CC[C@H](CC1)N(C(=O)Oc1ccc(cc1)Cl)C)CC
InChI InChI=1S/C23H33ClN2O3/c1-3-26(17-18-27)16-6-4-5-7-19-8-12-21(13-9-19)25(2)23(28)29-22-14-10-20(24)11-15-22/h10-11,14-15,19,21,27H,3-4,6,8-9,12-13,16-18H2,1-2H3/t19-,21-
InChI Key UBLUCOHGNHINJX-XUTJKUGGSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-chlorophenyl N-methyl-N-[(1r,4r)-4-{5-[ethyl(2-hydroxyethyl)amino]pent-1-yn-1-yl}cyclohexyl]carbamate
Database Links
ChEMBL Ligand CHEMBL2219906
GtoPdb PubChem SID 178103326
PubChem CID 10159157
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