JNJ-39319202   Click here for help

GtoPdb Ligand ID: 9437

Synonyms: compound 7a [PMID: 19731961]
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 128.04
Molecular weight 598.23
XLogP 3.47
No. Lipinski's rules broken 1
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Canonical SMILES CCN1CCN(CC1)c1cccc2c1CN(C2=O)C(c1ccc(c(c1)OC)OC)CCCNS(=O)(=O)c1cccs1
Isomeric SMILES CCN1CCN(CC1)c1cccc2c1CN(C2=O)[C@@H](c1ccc(c(c1)OC)OC)CCCNS(=O)(=O)c1cccs1
InChI InChI=1S/C30H38N4O5S2/c1-4-32-15-17-33(18-16-32)26-9-5-8-23-24(26)21-34(30(23)35)25(22-12-13-27(38-2)28(20-22)39-3)10-6-14-31-41(36,37)29-11-7-19-40-29/h5,7-9,11-13,19-20,25,31H,4,6,10,14-18,21H2,1-3H3/t25-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 7a [PMID: 19731961]
Database Links Click here for help
Specialist databases
GPCRdb Ligand JNJ-39319202
Other databases
GtoPdb PubChem SID 329968377
PubChem CID 25126427
Search Google for chemical match using the InChIKey MWCLCGKVMLYVJI-RUZDIDTESA-N
Search Google for chemicals with the same backbone MWCLCGKVMLYVJI
UniChem Compound Search for chemical match using the InChIKey MWCLCGKVMLYVJI-RUZDIDTESA-N
UniChem Connectivity Search for chemical match using the InChIKey MWCLCGKVMLYVJI-RUZDIDTESA-N