General Information of Drug (ID: DMST4OR)

Drug Name
Selgantolimod
Synonyms
2004677-13-6; 4-yl)amino]-2-methylhexan-1-ol; GS-9688; (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-; (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol; (R)-2-((2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino)-2-methylhexan-1-ol; Selgantolimod (USAN/INN); CHEMBL4594258; SCHEMBL18109405; GTPL10889; EX-A4247; GS9688; HY-109137; compound (R)-7 [PMID: 32407112]; CS-0086927; D11871; U57
Indication
Disease Entry ICD 11 Status REF
Hepatitis B 1E51 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 293.34
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C14H20FN5O
IUPAC Name
(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
Canonical SMILES
CCCC[C@](C)(CO)NC1=NC(=NC2=C1N=CC(=C2)F)N
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
InChIKey
HTCJUBZBSJQWBW-CQSZACIVSA-N
Cross-matching ID
PubChem CID
122585078
UNII
RM4GJT3SMQ
DrugBank ID
DB16324
TTD ID
DOV7J4

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Toll-like receptor 8 (TLR8) TT8CWFK TLR8_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT03491553) Safety, Tolerability and Antiviral Activity of Selgantolimod in Virally-Suppressed Adults With Chronic Hepatitis B. U.S. National Institutes of Health.
2 Discovery of GS-9688 (Selgantolimod) as a Potent and Selective Oral Toll-Like Receptor 8 Agonist for the Treatment of Chronic Hepatitis B. J Med Chem. 2020 Sep 24;63(18):10188-10203.