Details of the Drug

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]
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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
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.