mirogabalin   Click here for help

GtoPdb Ligand ID: 8303

Synonyms: DS-5565
PDB Ligand
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 63.32
Molecular weight 209.14
XLogP 1.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC1=CC2C(C1)CC2(CN)CC(=O)O
Isomeric SMILES CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O
InChI InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1
InChI Key FTBQORVNHOIASH-CKYFFXLPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
International Nonproprietary Names Click here for help
INN number INN
9767 mirogabalin
Synonyms Click here for help
DS-5565
Database Links Click here for help
GtoPdb PubChem SID 252166515
PubChem CID 59509752
RCSB PDB Ligand 8X9
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