NBI-42902   Click here for help

GtoPdb Ligand ID: 1178

Synonyms: NBI 42902 | NBI42902
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 7
Topological polar surface area 79.25
Molecular weight 495.18
XLogP 6.29
No. Lipinski's rules broken 1
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Canonical SMILES COc1cccc(c1F)c1c(=O)n(CC(c2ccccc2)N)c(=O)n(c1C)Cc1c(F)cccc1F
Isomeric SMILES COc1cccc(c1F)c1c(=O)n(C[C@@H](c2ccccc2)N)c(=O)n(c1C)Cc1c(F)cccc1F
InChI InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
NBI 42902 | NBI42902
Database Links Click here for help
Specialist databases
GPCRdb Ligand NBI-42902
Other databases
BindingDB Ligand 50162007
CAS Registry No. 352290-60-9 (source: Scifinder)
ChEMBL Ligand CHEMBL179691
GtoPdb PubChem SID 135650694
PubChem CID 11167850
Search Google for chemical match using the InChIKey CJUWBZDJMYYRDG-QFIPXVFZSA-N
Search Google for chemicals with the same backbone CJUWBZDJMYYRDG
UniChem Compound Search for chemical match using the InChIKey CJUWBZDJMYYRDG-QFIPXVFZSA-N
UniChem Connectivity Search for chemical match using the InChIKey CJUWBZDJMYYRDG-QFIPXVFZSA-N