CSTI-300   Click here for help

GtoPdb Ligand ID: 10699

Compound class: Synthetic organic
Comment: 5-HT3 receptor partial agonist with potential to treat patients with irritable bowel syndrome or carcinoid syndrome.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 52.23
Molecular weight 296.16
XLogP 2.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1N(CCc2c3c1cccc3n[nH]2)[C@@H]1CN2CCC1CC2
Isomeric SMILES O=C1N(CCc2c3c1cccc3n[nH]2)[C@@H]1CN2CCC1CC2
InChI InChI=1S/C17H20N4O/c22-17-12-2-1-3-13-16(12)14(19-18-13)6-9-21(17)15-10-20-7-4-11(15)5-8-20/h1-3,11,15H,4-10H2,(H,18,19)/t15-/m1/s1
InChI Key WHLXDRXTKZLGFK-OAHLLOKOSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 404859146
PubChem CID 57989460
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