selgantolimod   Click here for help

GtoPdb Ligand ID: 10889

Synonyms: compound (R)-7 [PMID: 32407112] | GS-9688 | GS9688
PDB Ligand
Compound class: Synthetic organic
Comment: Selgantolimod (GS-9688) is an investigational, selective and orally active TLR8 agonist [1]. It was designed to treat chronic hepatitis B infection.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 96.95
Molecular weight 293.17
XLogP 2.03
No. Lipinski's rules broken 0
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Canonical SMILES CCCC[C@@](Nc1nc(N)nc2c1ncc(c2)F)(CO)C
Isomeric SMILES CCCC[C@@](Nc1nc(N)nc2c1ncc(c2)F)(CO)C
InChI InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10986 selgantolimod
Synonyms Click here for help
compound (R)-7 [PMID: 32407112] | GS-9688 | GS9688
Database Links Click here for help
CAS Registry No. 2004677-13-6 (source: WHO INN record)
GtoPdb PubChem SID 405560330
PubChem CID 122585078
RCSB PDB Ligand U57
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UniChem Compound Search for chemical match using the InChIKey HTCJUBZBSJQWBW-CQSZACIVSA-N
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