Details of the Drug

General Information of Drug (ID: DME3HLC)

Drug Name
PMID28870136-Compound-57
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 302.69
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C11H12ClFN4O3
IUPAC Name
(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
Canonical SMILES
C1=CN(C2=NC(=NC(=C21)N)Cl)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F
InChI
InChI=1S/C11H12ClFN4O3/c12-11-15-8(14)4-1-2-17(9(4)16-11)10-6(13)7(19)5(3-18)20-10/h1-2,5-7,10,18-19H,3H2,(H2,14,15,16)/t5-,6+,7-,10-/m1/s1
InChIKey
VLXMLGCQJSJFSY-JTGULSINSA-N
Cross-matching ID
PubChem CID
135156846
TTD ID
D00BQR

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.