BI-1935   Click here for help

GtoPdb Ligand ID: 9717

Synonyms: BI 1935 | example 3 [WO2007067836]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BI-1935 is a potent and selective small molecule inhibitor of epoxide hydrolase 2 (a.k.a. soluble epoxide hydrolase, sEH). It is claimed as Example 3 in Boehringer Ingelheim's patent WO2007067836 [1].
This ligand is one of the compounds available from Boehringer Ingelheim's opnMe molecular library.
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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 10
Topological polar surface area 103.41
Molecular weight 498.16
XLogP 3.81
No. Lipinski's rules broken 0
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Canonical SMILES CCOCCn1cc(ccc1=O)C(=O)Nc1ccc(cn1)n1nc(cc1C(F)(F)F)c1cccnc1
Isomeric SMILES CCOCCn1cc(ccc1=O)C(=O)Nc1ccc(cn1)n1nc(cc1C(F)(F)F)c1cccnc1
InChI InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BI 1935 | example 3 [WO2007067836]
Database Links Click here for help
GtoPdb PubChem SID 348353676
PubChem CID 57861407
Search Google for chemical match using the InChIKey KMESAVNRPDKZCQ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey KMESAVNRPDKZCQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KMESAVNRPDKZCQ-UHFFFAOYSA-N