General Information of Drug (ID: DMHOJ8W)

Drug Name
Isatoribine
Synonyms
7-Thia-8-oxoguanosine; ANA245; 122970-40-5; UNII-2DNT962H92; ANA-245; 2DNT962H92; Immusine; Isatoribine [USAN:INN]; 7-TOG; Immunosine; Satoribine; N10146; 7-Deaza-7-thia-8-oxoguanosine; AC1L2HO7; SCHEMBL127980; AC1Q6N18; SCHEMBL12592999; CHEMBL2105116; ANA 245; TZYVRXZQAWPIAB-FCLHUMLKSA-N; ZINC8214713; 5-Amino-3-ribofuranosylthiazolo(4,5-d)pyrimidine-2,7(3H,6H)-dione; DB04860; 5-amino-3-(; A-d-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidine-2,7(3h,4h)-dione; BRD-K87535339-001-01-6
Indication
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 316.29
Logarithm of the Partition Coefficient (xlogp) -2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C10H12N4O6S
IUPAC Name
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
Canonical SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)SC2=O)O)O)O
InChI
InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/t2-,3-,4-,8-/m1/s1
InChIKey
TZYVRXZQAWPIAB-FCLHUMLKSA-N
Cross-matching ID
PubChem CID
135409474
CAS Number
122970-40-5
DrugBank ID
DB04860
TTD ID
D05AAD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Toll-like receptor 7 (TLR7) TTRJ1K4 TLR7_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hepatitis C virus infection
ICD Disease Classification 1E51.1
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Toll-like receptor 7 (TLR7) DTT TLR7 3.32E-25 0.44 0.88
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00480831) A Study of PRO95780 in Patients With Previously Untreated, Advanced-Stage Non-Small Cell Lung Cancer (APM4074g). U.S. National Institutes of Health.
2 Discovery of ANA975: an oral prodrug of the TLR-7 agonist isatoribine. Nucleosides Nucleotides Nucleic Acids. 2007;26(6-7):635-40.