donitriptan   Click here for help

GtoPdb Ligand ID: 39

Synonyms: F 11356
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 98.38
Molecular weight 403.2
XLogP 2.29
No. Lipinski's rules broken 0
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Canonical SMILES NCCc1c[nH]c2c1cc(OCC(=O)N1CCN(CC1)c1ccc(cc1)C#N)cc2
Isomeric SMILES NCCc1c[nH]c2c1cc(OCC(=O)N1CCN(CC1)c1ccc(cc1)C#N)cc2
InChI InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2
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
7874 donitriptan
Synonyms Click here for help
F 11356
Database Links Click here for help
Specialist databases
GPCRdb Ligand donitriptan
Other databases
CAS Registry No. 170912-52-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1742428
GtoPdb PubChem SID 135650207
PubChem CID 197706
Search Google for chemical match using the InChIKey SOHCKWZVTCTQBG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SOHCKWZVTCTQBG
Search PubMed clinical trials donitriptan
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UniChem Compound Search for chemical match using the InChIKey SOHCKWZVTCTQBG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SOHCKWZVTCTQBG-UHFFFAOYSA-N
Wikipedia Donitriptan