ritanserin   

GtoPdb Ligand ID: 97

Synonyms: R-55667
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 65.85
Molecular weight 477.17
XLogP 5.74
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Fc1ccc(cc1)C(=C1CCN(CC1)CCc1c(C)nc2n(c1=O)ccs2)c1ccc(cc1)F
Isomeric SMILES Fc1ccc(cc1)C(=C1CCN(CC1)CCc1c(C)nc2n(c1=O)ccs2)c1ccc(cc1)F
InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
InChI Key JUQLTPCYUFPYKE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[2,3-b]pyrimidin-5-one
International Nonproprietary Names
INN number INN
5496 ritanserin
Synonyms
R-55667
Database Links
BindingDB Ligand 50001775
CAS Registry No. 87051-43-2 (source: Scifinder)
ChEBI CHEBI:64195
ChEMBL Ligand CHEMBL267777
GtoPdb PubChem SID 135650904
PubChem CID 5074
RCSB PDB Ligand E2J
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Tocris
Ritanserin
Cat. No. 1955