Details of the Drug

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]
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Affected Organisms

Hepatitis C virus, RSV and other RNA/DNA virusesHumans and other mammals

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
UNII: 2DNT962H92
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.