ibodutant   Click here for help

GtoPdb Ligand ID: 2117

Synonyms: MEN 15596
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 128.01
Molecular weight 644.34
XLogP 4.73
No. Lipinski's rules broken 1
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Canonical SMILES O=C(C(NC(=O)C1(CCCC1)NC(=O)c1cc2c(s1)cc(cc2)C)Cc1ccccc1)NCC1CCN(CC1)CC1CCOCC1
Isomeric SMILES O=C([C@H](NC(=O)C1(CCCC1)NC(=O)c1cc2c(s1)cc(cc2)C)Cc1ccccc1)NCC1CCN(CC1)CC1CCOCC1
InChI InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8909 ibodutant
Synonyms Click here for help
MEN 15596
Database Links Click here for help
Specialist databases
GPCRdb Ligand ibodutant
Other databases
CAS Registry No. 522664-63-7 (source: Scifinder)
ChEMBL Ligand CHEMBL266125
GtoPdb PubChem SID 135650578
PubChem CID 11527495
Search Google for chemical match using the InChIKey YQYSVMKCMIUCHY-WJOKGBTCSA-N
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UniChem Compound Search for chemical match using the InChIKey YQYSVMKCMIUCHY-WJOKGBTCSA-N
UniChem Connectivity Search for chemical match using the InChIKey YQYSVMKCMIUCHY-WJOKGBTCSA-N
Wikipedia Ibodutant