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]
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
PubChem CID
9910098
ChEBI ID
CHEMBL1950553
CAS Number
131865-88-8
UNII
2OT4KAG5JL
DrugBank ID
DB12443
TTD ID
D06MIQ
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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]
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.