trans-flupenthixol   Click here for help

GtoPdb Ligand ID: 968

Synonyms: (E)-flupenthixol | beta-flupenthixol | flupentixol hydrochloride | trans-(E)-flupentixol
Compound class: Synthetic organic
Comment: This is the trans molecular form of the approved drug flupentixol, which is the cis form. Trans-flupentixol has lower affinity than cis-flupentixol for the dopamine D2 and D3 receptors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 52.01
Molecular weight 434.16
XLogP 4.42
No. Lipinski's rules broken 0
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Canonical SMILES OCCN1CCN(CC1)CCC=C1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
Isomeric SMILES OCCN1CCN(CC1)CC/C=C/1\c2ccccc2Sc2c1cc(cc2)C(F)(F)F
InChI InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
1745 flupentixol
Synonyms Click here for help
(E)-flupenthixol | beta-flupenthixol | flupentixol hydrochloride | trans-(E)-flupentixol
Database Links Click here for help
Specialist databases
GPCRdb Ligand trans-flupenthixol
Other databases
BindingDB Ligand 50026957
CAS Registry No. 53772-85-3 (source: Scifinder)
ChEMBL Ligand CHEMBL42055
DrugBank Ligand DB00875
GtoPdb PubChem SID 135651274
PubChem CID 5281878
Search Google for chemical match using the InChIKey NJMYODHXAKYRHW-BLLMUTORSA-N
Search Google for chemicals with the same backbone NJMYODHXAKYRHW
Search PubMed clinical trials flupentixol
Search PubMed titles flupentixol
Search PubMed titles/abstracts flupentixol
UniChem Compound Search for chemical match using the InChIKey NJMYODHXAKYRHW-BLLMUTORSA-N
UniChem Connectivity Search for chemical match using the InChIKey NJMYODHXAKYRHW-BLLMUTORSA-N
Wikipedia Flupentixol