RS-100329   Click here for help

GtoPdb Ligand ID: 7381

Synonyms: RS 100329 | RS100329
Compound class: Synthetic organic
Comment: RS-100329 is an α1A-adrenoceptor selective antagonist .
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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 426.19
XLogP 4.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=c1[nH]cc(c(=O)n1CCCN1CCN(CC1)c1ccccc1OCC(F)(F)F)C
Isomeric SMILES O=c1[nH]cc(c(=O)n1CCCN1CCN(CC1)c1ccccc1OCC(F)(F)F)C
InChI InChI=1S/C20H25F3N4O3/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29)
InChI Key RCOBWVAGWYRNHZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione
Synonyms Click here for help
RS 100329 | RS100329
Database Links Click here for help
CAS Registry No. 232953-52-5 (source: SciFinder)
ChEMBL Ligand CHEMBL56331
GtoPdb PubChem SID 178103953
PubChem CID 3567002
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