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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL235920
GtoPdb PubChem SID 252827408
PubChem CID 24825377
Search Google for chemical match using the InChIKey YCOQGGMZWKBBGI-UIDYPRJRSA-N
Search Google for chemicals with the same backbone YCOQGGMZWKBBGI
UniChem Compound Search for chemical match using the InChIKey YCOQGGMZWKBBGI-UIDYPRJRSA-N
UniChem Connectivity Search for chemical match using the InChIKey YCOQGGMZWKBBGI-UIDYPRJRSA-N