compound 21n [PMID: 17656086]   Click here for help

GtoPdb Ligand ID: 8750

Compound class: Synthetic organic
Comment: Compound 21n inhibits 15-lipoxygenase 2 (ALOX15B) in a cellular assay [1].
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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 12
Topological polar surface area 127.18
Molecular weight 597.22
XLogP 4.86
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)c1nc([nH]c1CCNS(=O)(=O)N(C1CCN(C1)C(c1ccc(cc1)F)C)CC)c1cccs1
Isomeric SMILES COc1ccc(cc1)c1nc([nH]c1CCNS(=O)(=O)N([C@@H]1CCN(C1)C(c1ccc(cc1)F)C)CC)c1cccs1
InChI InChI=1S/C30H36FN5O3S2/c1-4-36(25-16-18-35(20-25)21(2)22-7-11-24(31)12-8-22)41(37,38)32-17-15-27-29(23-9-13-26(39-3)14-10-23)34-30(33-27)28-6-5-19-40-28/h5-14,19,21,25,32H,4,15-18,20H2,1-3H3,(H,33,34)/t21?,25-/m1/s1
InChI Key YCOQGGMZWKBBGI-UIDYPRJRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
Database Links Click here for help
ChEMBL Ligand CHEMBL235920
GtoPdb PubChem SID 252827408
PubChem CID 24825377
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