compound 5 {PMID: 24900446]   Click here for help

GtoPdb Ligand ID: 8655

Compound class: Synthetic organic
Comment: Compound 5 is reported to inhibit the serine protease, human kallikrein 6 [1]. Kallikrein 6 inhibitors are being investigated for their potential therapeutic value in treating inflammatory demyelinating diseases such as multiple sclerosis (MS).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 153.41
Molecular weight 548.16
XLogP 3.57
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc2c(c1)cc(cc2)S(=O)(=O)N(C1CCN(C1=O)Cc1ccc(s1)C(=N)N)Cc1ccccc1
Isomeric SMILES COc1ccc2c(c1)cc(cc2)S(=O)(=O)N([C@H]1CCN(C1=O)Cc1ccc(s1)C(=N)N)Cc1ccccc1
InChI InChI=1S/C28H28N4O4S2/c1-36-22-9-7-20-8-11-24(16-21(20)15-22)38(34,35)32(17-19-5-3-2-4-6-19)25-13-14-31(28(25)33)18-23-10-12-26(37-23)27(29)30/h2-12,15-16,25H,13-14,17-18H2,1H3,(H3,29,30)/t25-/m0/s1
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Compound class Synthetic organic
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Database Links Click here for help
ChEMBL Ligand CHEMBL2047313
GtoPdb PubChem SID 252166855
PubChem CID 18392356
Search Google for chemical match using the InChIKey KKFJNRXJRRYNRJ-VWLOTQADSA-N
Search Google for chemicals with the same backbone KKFJNRXJRRYNRJ
UniChem Compound Search for chemical match using the InChIKey KKFJNRXJRRYNRJ-VWLOTQADSA-N
UniChem Connectivity Search for chemical match using the InChIKey KKFJNRXJRRYNRJ-VWLOTQADSA-N