GlaxoSmithKline compound 6i [PMID:18926700]   Click here for help

GtoPdb Ligand ID: 5806

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 32.34
Molecular weight 438.13
XLogP 7.1
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC1C(C)C(Nc2ccccc2)c2c(N1C(=O)c1cc(Cl)cc(c1)Cl)cccc2
Isomeric SMILES CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2c(N1C(=O)c1cc(Cl)cc(c1)Cl)cccc2
InChI InChI=1S/C25H24Cl2N2O/c1-3-22-16(2)24(28-20-9-5-4-6-10-20)21-11-7-8-12-23(21)29(22)25(30)17-13-18(26)15-19(27)14-17/h4-16,22,24,28H,3H2,1-2H3/t16-,22-,24+/m1/s1
InChI Key DKLLTFTXYHJXHK-OAEOJWKDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(3,5-dichlorophenyl)methanone
Database Links Click here for help
Specialist databases
GPCRdb Ligand GlaxoSmithKline compound 6i [PMID:18926700]
Other databases
GtoPdb PubChem SID 178102431
PubChem CID 73755157
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UniChem Compound Search for chemical match using the InChIKey DKLLTFTXYHJXHK-OAEOJWKDSA-N
UniChem Connectivity Search for chemical match using the InChIKey DKLLTFTXYHJXHK-OAEOJWKDSA-N