SSR 146977   Click here for help

GtoPdb Ligand ID: 2133

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 55.89
Molecular weight 620.27
XLogP 6.69
No. Lipinski's rules broken 1
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Canonical SMILES CN(C(=O)NC1(CCN(CC1)CCCC1(CCCN(C1)C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)c1ccccc1)C
Isomeric SMILES CN(C(=O)NC1(CCN(CC1)CCC[C@@]1(CCCN(C1)C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)c1ccccc1)C
InChI InChI=1S/C35H42Cl2N4O2/c1-39(2)33(43)38-35(28-13-7-4-8-14-28)19-23-40(24-20-35)21-9-17-34(29-15-16-30(36)31(37)25-29)18-10-22-41(26-34)32(42)27-11-5-3-6-12-27/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3,(H,38,43)/t34-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand SSR 146977
Other databases
CAS Registry No. 264618-44-2 (source: Scifinder)
GtoPdb PubChem SID 135651086
PubChem CID 9938990
Search Google for chemical match using the InChIKey XWPBINGFFFZAOZ-UMSFTDKQSA-N
Search Google for chemicals with the same backbone XWPBINGFFFZAOZ
UniChem Compound Search for chemical match using the InChIKey XWPBINGFFFZAOZ-UMSFTDKQSA-N
UniChem Connectivity Search for chemical match using the InChIKey XWPBINGFFFZAOZ-UMSFTDKQSA-N