nafadotride   Click here for help

GtoPdb Ligand ID: 44

Compound class: Synthetic organic
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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 8
Topological polar surface area 65.36
Molecular weight 365.21
XLogP 4.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCN1CCCC1CNC(=O)c1cc(C#N)c2c(c1OC)cccc2
Isomeric SMILES CCCCN1CCCC1CNC(=O)c1cc(C#N)c2c(c1OC)cccc2
InChI InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)
InChI Key IDZASIQMRGPBCQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(1-butylpyrrolidin-2-yl)methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide
Database Links Click here for help
BindingDB Ligand 50133923
CAS Registry No. 149649-22-9 (source: Scifinder)
ChEBI CHEBI:64191
ChEMBL Ligand CHEMBL286252
GtoPdb PubChem SID 135650679
PubChem CID 3408722
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Wikipedia Nafadotride