Details of the Drug

General Information of Drug (ID: DMIV9ZE)

Drug Name

LOXORIBINE

Synonyms

AOG; Loxoribine < Rec INN; RWJ-21757; 7-(2-Propenyl)-8-oxo-7,8-dihydroguanosine; 7-Allyl-2-amino-9-beta-D-ribofuranosylpurine-6,8(1H,9H)-dione; 7-Allyl-8-oxo-7,8-dihydroguanosine; 7A8OGua

Indication

Disease Entry	ICD 11	Status	REF
Immune System disease	4A01-4B41	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

339.3

Logarithm of the Partition Coefficient (xlogp)

-2.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C13H17N5O6
IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
Canonical SMILES: C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
InChIKey: VDCRFBBZFHHYGT-IOSLPCCCSA-N

Cross-matching ID

PubChem CID: 135410906
CAS Number: 121288-39-9
TTD ID: D04EIF

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

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Immune System disease

ICD Disease Classification

4A01-4B41

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	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5018).
2	The Toll-like receptor 7 (TLR7)-specific stimulus loxoribine uncovers a strong relationship within the TLR7, 8 and 9 subfamily. Eur J Immunol. 2003 Nov;33(11):2987-97.