NCRW0005-F05   Click here for help

GtoPdb Ligand ID: 8775

Compound class: Synthetic organic
Comment: NCRW0005-F05 is the highest affinity antagonist of GPR139 [1] identified from a high-throughput screening study [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 29.54
Molecular weight 289.09
XLogP 3.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C1N(c2ccccc2)C(=O)C1(F)F
Isomeric SMILES COc1ccc(cc1)C1N(c2ccccc2)C(=O)C1(F)F
InChI InChI=1S/C16H13F2NO2/c1-21-13-9-7-11(8-10-13)14-16(17,18)15(20)19(14)12-5-3-2-4-6-12/h2-10,14H,1H3
InChI Key AIIIYUSGINMZMS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
Database Links Click here for help
GtoPdb PubChem SID 252827433
PubChem CID 5017692
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