compound 11 [PMID: 12812482]   Click here for help

GtoPdb Ligand ID: 665

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 128.35
Molecular weight 585.1
XLogP 4.32
No. Lipinski's rules broken 0
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Canonical SMILES O=C(CC1C(=O)Nc2c(N1S(=O)(=O)c1ccc(c(c1)Cl)Cl)cccc2)NCCc1ccc(cc1)C1=NCCN1
Isomeric SMILES O=C(C[C@@H]1C(=O)Nc2c(N1S(=O)(=O)c1ccc(c(c1)Cl)Cl)cccc2)NCCc1ccc(cc1)C1=NCCN1
InChI InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/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 compound 11 [PMID: 12812482]
Other databases
BindingDB Ligand 50156455
ChEBI CHEBI:412179
ChEMBL Ligand CHEMBL189123
GtoPdb PubChem SID 135650119
PubChem CID 9916412
Search Google for chemical match using the InChIKey HYJYRDCPGUEYND-XMMPIXPASA-N
Search Google for chemicals with the same backbone HYJYRDCPGUEYND
UniChem Compound Search for chemical match using the InChIKey HYJYRDCPGUEYND-XMMPIXPASA-N
UniChem Connectivity Search for chemical match using the InChIKey HYJYRDCPGUEYND-XMMPIXPASA-N