Ro-70-0004   Click here for help

GtoPdb Ligand ID: 497

Synonyms: Ro-700004 | RS-100975
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 70.57
Molecular weight 444.18
XLogP 4.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(c(c1)OCC(F)(F)F)N1CCN(CC1)CCCn1c(=O)[nH]cc(c1=O)C
Isomeric SMILES Fc1ccc(c(c1)OCC(F)(F)F)N1CCN(CC1)CCCn1c(=O)[nH]cc(c1=O)C
InChI InChI=1S/C20H24F4N4O3/c1-14-12-25-19(30)28(18(14)29)6-2-5-26-7-9-27(10-8-26)16-4-3-15(21)11-17(16)31-13-20(22,23)24/h3-4,11-12H,2,5-10,13H2,1H3,(H,25,30)
InChI Key WEZFJPKJUIGDPS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione
Synonyms Click here for help
Ro-700004 | RS-100975
Database Links Click here for help
BindingDB Ligand 50160152
ChEMBL Ligand CHEMBL24777
GtoPdb PubChem SID 135650925
PubChem CID 9872515
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