compound 23i [PMID: 17929793]   Click here for help

GtoPdb Ligand ID: 6348

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 96.76
Molecular weight 384.04
XLogP 3.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1CNc2c(O1)cnc1c2c2ncn(c(=O)c2s1)c1ccc(cc1)Cl
Isomeric SMILES C[C@@H]1CNc2c(O1)cnc1c2c2ncn(c(=O)c2s1)c1ccc(cc1)Cl
InChI InChI=1S/C18H13ClN4O2S/c1-9-6-20-14-12(25-9)7-21-17-13(14)15-16(26-17)18(24)23(8-22-15)11-4-2-10(19)3-5-11/h2-5,7-9,20H,6H2,1H3/t9-/m1/s1
InChI Key LFUPTQIEOBBAJE-SECBINFHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetraazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),15-pentaen-13-one
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 23i [PMID: 17929793]
Other databases
ChEMBL Ligand CHEMBL241327
GtoPdb PubChem SID 178102966
PubChem CID 16659802
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UniChem Connectivity Search for chemical match using the InChIKey LFUPTQIEOBBAJE-SECBINFHSA-N