Details of the Drug

General Information of Drug (ID: DMLEWY6)

Drug Name
PMID28870136-Compound-53
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 292.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H20N4
IUPAC Name
N-cyclohexyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Canonical SMILES
C1CCC(CC1)NC2=NC(=NC3=C2C=CN3)C4=CC=CC=C4
InChI
InChI=1S/C18H20N4/c1-3-7-13(8-4-1)16-21-17-15(11-12-19-17)18(22-16)20-14-9-5-2-6-10-14/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2,(H2,19,20,21,22)
InChIKey
QWRCXRFAIZINSM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
67565716
TTD ID
D01NBW

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.