mesulergine   Click here for help

GtoPdb Ligand ID: 206

Synonyms: CQ 32085
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 3
Topological polar surface area 65.96
Molecular weight 362.18
XLogP 1.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CC(CC2C1Cc1cn(c3c1c2ccc3)C)NS(=O)(=O)N(C)C
Isomeric SMILES CN1C[C@H](C[C@H]2[C@H]1Cc1cn(c3c1c2ccc3)C)NS(=O)(=O)N(C)C
InChI InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
InChI Key JLVHTNZNKOSCNB-YSVLISHTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
International Nonproprietary Names Click here for help
INN number INN
5161 mesulergine
Synonyms Click here for help
CQ 32085
Database Links Click here for help
CAS Registry No. 64795-35-3 (source: Scifinder)
ChEBI CHEBI:73378
ChEMBL Ligand CHEMBL12314
GtoPdb PubChem SID 135650580
PubChem CID 68848
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Wikipedia Mesulergine