compound R-(-)-5f [PMID: 22607879]   Click here for help

GtoPdb Ligand ID: 5834

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 8
Topological polar surface area 73.22
Molecular weight 517.1
XLogP 5.43
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc(c1)Cc1cc(C)nn(c1=O)C(C(=O)Nc1ccc(cc1)Br)c1ccccc1
Isomeric SMILES COc1cccc(c1)Cc1cc(C)nn(c1=O)[C@@H](C(=O)Nc1ccc(cc1)Br)c1ccccc1
InChI InChI=1S/C27H24BrN3O3/c1-18-15-21(16-19-7-6-10-24(17-19)34-2)27(33)31(30-18)25(20-8-4-3-5-9-20)26(32)29-23-13-11-22(28)12-14-23/h3-15,17,25H,16H2,1-2H3,(H,29,32)/t25-/m1/s1
InChI Key SPUZCVBKJUVZSD-RUZDIDTESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-N-(4-bromophenyl)-2-{5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxo-1,6-dihydropyridazin-1-yl}-2-phenylacetamide
Database Links Click here for help
GtoPdb PubChem SID 178102459
PubChem CID 73755161
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