THIQ   Click here for help

GtoPdb Ligand ID: 1338

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 92.15
Molecular weight 588.3
XLogP 5.67
No. Lipinski's rules broken 1
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Canonical SMILES O=C(C1NCc2c(C1)cccc2)NC(C(=O)N1CCC(CC1)(Cn1cncn1)C1CCCCC1)Cc1ccc(cc1)Cl
Isomeric SMILES O=C([C@@H]1NCc2c(C1)cccc2)N[C@@H](C(=O)N1CCC(CC1)(Cn1cncn1)C1CCCCC1)Cc1ccc(cc1)Cl
InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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Specialist databases
GPCRdb Ligand THIQ
Other databases
CAS Registry No. 312637-48-2 (source: Scifinder)
ChEMBL Ligand CHEMBL339053
GtoPdb PubChem SID 135651261
PubChem CID 9938402
RCSB PDB Ligand 1I8
Search Google for chemical match using the InChIKey HLCHESOMJVGDSJ-LOYHVIPDSA-N
Search Google for chemicals with the same backbone HLCHESOMJVGDSJ
UniChem Compound Search for chemical match using the InChIKey HLCHESOMJVGDSJ-LOYHVIPDSA-N
UniChem Connectivity Search for chemical match using the InChIKey HLCHESOMJVGDSJ-LOYHVIPDSA-N
Wikipedia THIQ

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THIQ (links to external site)
Cat. No. 3032