flesinoxan   Click here for help

GtoPdb Ligand ID: 1

Synonyms: (+)-flesinoxan | DU-29,373
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 74.27
Molecular weight 415.19
XLogP 2.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1COc2c(O1)cccc2N1CCN(CC1)CCNC(=O)c1ccc(cc1)F
Isomeric SMILES OC[C@H]1COc2c(O1)cccc2N1CCN(CC1)CCNC(=O)c1ccc(cc1)F
InChI InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)/t18-/m0/s1
InChI Key NYSDRDDQELAVKP-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-fluoro-N-[2-[4-[(3S)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]piperazin-1-yl]ethyl]benzamide
International Nonproprietary Names Click here for help
INN number INN
5957 flesinoxan
Synonyms Click here for help
(+)-flesinoxan | DU-29,373
Database Links Click here for help
BindingDB Ligand 50454759
CAS Registry No. 98206-10-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1742477
GtoPdb PubChem SID 135650267
PubChem CID 57347
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Wikipedia Flesinoxan