compound 11 [PMID: 15261275]   Click here for help

GtoPdb Ligand ID: 9415

Compound class: Synthetic organic
Comment: Compound 11 is a selective antagonist of OX2 orexin receptor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 59.59
Molecular weight 438.03
XLogP 4.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1ccc(cc1Cl)Br)NC1COC(OC1c1ccccc1)(C)C
Isomeric SMILES O=C(Nc1ccc(cc1Cl)Br)N[C@H]1COC(O[C@H]1c1ccccc1)(C)C
InChI InChI=1S/C19H20BrClN2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
InChI Key HHNAHVCOGFTMSQ-IRXDYDNUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-bromo-2-chlorophenyl)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
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Specialist databases
GPCRdb Ligand compound 11 [PMID: 15261275]
Other databases
BindingDB Ligand 50412861
ChEMBL Ligand CHEMBL185088
GtoPdb PubChem SID 328083517
PubChem CID 10048862
Search Google for chemical match using the InChIKey HHNAHVCOGFTMSQ-IRXDYDNUSA-N
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UniChem Connectivity Search for chemical match using the InChIKey HHNAHVCOGFTMSQ-IRXDYDNUSA-N