Details of the Drug

General Information of Drug (ID: DMQR23W)

Drug Name

MRE-0094

Synonyms

SCHEMBL13010610; MRE 0094

Indication

Disease Entry	ICD 11	Status	REF
Diabetic foot ulcer	BD54	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

421.8

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C18H20ClN5O5
IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES: C1=CC(=CC=C1CCOC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl
InChI: InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m1/s1
InChIKey: WUCQGGOGHZRELS-LSCFUAHRSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Agonist	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Matrix metalloproteinase-14 (MMP14)	OT9C197Z	MMP14_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Emerging drugs for diabetic foot ulcers. Expert Opin Emerg Drugs. 2006 Nov;11(4):709-24.
2	Adenosine A(2A) receptors play a role in the pathogenesis of hepatic cirrhosis. Br J Pharmacol. 2006 Aug;148(8):1144-55. doi: 10.1038/sj.bjp.0706812. Epub 2006 Jun 19.