CMPD-1   Click here for help

GtoPdb Ligand ID: 1179

Synonyms: furan-1
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 69.93
Molecular weight 491.27
XLogP 6.93
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc(OC)c(c(c1)OC)NC(=O)c1ccc(o1)Cc1cc2c(cc1C)C(C)(C)CCC2(C)C
Isomeric SMILES COc1cc(OC)c(c(c1)OC)NC(=O)c1ccc(o1)Cc1cc2c(cc1C)C(C)(C)CCC2(C)C
InChI InChI=1S/C30H37NO5/c1-18-13-22-23(30(4,5)12-11-29(22,2)3)15-19(18)14-20-9-10-24(36-20)28(32)31-27-25(34-7)16-21(33-6)17-26(27)35-8/h9-10,13,15-17H,11-12,14H2,1-8H3,(H,31,32)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand CMPD-1
Other databases
BindingDB Ligand 50261184
CAS Registry No. 263847-55-8 (source: Scifinder)
ChEMBL Ligand CHEMBL494803
GtoPdb PubChem SID 135650116
PubChem CID 9957278
Search Google for chemical match using the InChIKey IPEMCIBPDYCJLO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IPEMCIBPDYCJLO
UniChem Compound Search for chemical match using the InChIKey IPEMCIBPDYCJLO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey IPEMCIBPDYCJLO-UHFFFAOYSA-N

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AG 045572 (links to external site)
Cat. No. 2730