Details of the Drug

General Information of Drug (ID: DMVRJZX)

Drug Name
PMID28870136-Compound-55
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 266.25
Logarithm of the Partition Coefficient (xlogp) -1.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C11H14N4O4
IUPAC Name
(2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES
C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8+,11-/m1/s1
InChIKey
HDZZVAMISRMYHH-HGIWHZBTSA-N
Cross-matching ID
PubChem CID
3007918
CAS Number
64526-34-7
TTD ID
D07DGB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ecto-5'-nucleotidase (CD73) TTK0O6Y 5NTD_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Ecto-5'-nucleotidase (CD73) DTT NT5E 9.56E-01 0.33 0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Ectonucleotidase inhibitors: a patent review (2011-2016).Expert Opin Ther Pat. 2017 Dec;27(12):1291-1304.