ramosetron   

GtoPdb Ligand ID: 2301

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 50.68
Molecular weight 279.14
XLogP 2.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1cn(c2c1cccc2)C)C1CCc2c(C1)[nH]cn2
Isomeric SMILES O=C(c1cn(c2c1cccc2)C)[C@@H]1CCc2c(C1)[nH]cn2
InChI InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
InChI Key NTHPAPBPFQJABD-LLVKDONJSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
International Nonproprietary Names
INN number INN
7161 ramosetron
Database Links
CAS Registry No. 132036-88-5 (source: Scifinder)
ChEMBL Ligand CHEMBL1643895
DrugCentral Ligand 2357
GtoPdb PubChem SID 135650885
PubChem CID 108000
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