SB236057   Click here for help

GtoPdb Ligand ID: 3231

Synonyms: SB 236057 | SB-236057
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 71.7
Molecular weight 534.26
XLogP 6.66
No. Lipinski's rules broken 1
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Canonical SMILES CCN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(cc1)c1ccc(cc1C)c1nnc(o1)C
Isomeric SMILES CCN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(cc1)c1ccc(cc1C)c1nnc(o1)C
InChI InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
SB 236057 | SB-236057
Database Links Click here for help
Specialist databases
GPCRdb Ligand SB236057
Other databases
CAS Registry No. 180083-49-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1628625
GtoPdb PubChem SID 135650997
PubChem CID 5311426
Search Google for chemical match using the InChIKey WXAKEEQOWUHGCI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WXAKEEQOWUHGCI
UniChem Compound Search for chemical match using the InChIKey WXAKEEQOWUHGCI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WXAKEEQOWUHGCI-UHFFFAOYSA-N
Wikipedia SB-236057