nepicastat   Click here for help

GtoPdb Ligand ID: 6630

Synonyms: RS-25560-197 | SYN117
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 78.83
Molecular weight 295.1
XLogP 2.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCc1c[nH]c(=S)n1C1CCc2c(C1)cc(cc2F)F
Isomeric SMILES NCc1c[nH]c(=S)n1[C@H]1CCc2c(C1)cc(cc2F)F
InChI InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1
InChI Key YZZVIKDAOTXDEB-JTQLQIEISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(aminomethyl)-1-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3H-imidazole-2-thione
International Nonproprietary Names Click here for help
INN number INN
7691 nepicastat
Synonyms Click here for help
RS-25560-197 | SYN117
Database Links Click here for help
CAS Registry No. 173997-05-2
ChEMBL Ligand CHEMBL1188395
GtoPdb PubChem SID 178103243
PubChem CID 9796181
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