repinotan   Click here for help

GtoPdb Ligand ID: 95

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 1
Rotatable bonds 7
Topological polar surface area 84.09
Molecular weight 400.15
XLogP 2.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2c(O1)cccc2
Isomeric SMILES O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1CCc2c(O1)cccc2
InChI InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1
InChI Key YGYBFMRFXNDIPO-QGZVFWFLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[[(2R)-chroman-2-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
International Nonproprietary Names Click here for help
INN number INN
7600 repinotan
Database Links Click here for help
CAS Registry No. 144980-29-0 (source: Scifinder)
ChEMBL Ligand CHEMBL1614652
GtoPdb PubChem SID 135650895
PubChem CID 198757
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Wikipedia Repinotan