Details of the Drug

General Information of Drug (ID: DMGJEH9)

Drug Name
N2-(3-trifluoromethylphenyl)guanine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 295.22
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C12H8F3N5O
IUPAC Name
2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one
Canonical SMILES
C1=CC(=CC(=C1)NC2=NC3=C(C(=O)N2)NC=N3)C(F)(F)F
InChI
InChI=1S/C12H8F3N5O/c13-12(14,15)6-2-1-3-7(4-6)18-11-19-9-8(10(21)20-11)16-5-17-9/h1-5H,(H3,16,17,18,19,20,21)
InChIKey
IOWPKEYIXBBDOQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135435057
CAS Number
123994-68-3
TTD ID
D0YJ5W

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thymidine kinase 1 (TK1) TTP3QRF KITH_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thymidine kinase 1 (TK1) DTT TK1 1.14E-03 0.26 0.75
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Sensitivity of monkey B virus (Cercopithecine herpesvirus 1) to antiviral drugs: role of thymidine kinase in antiviral activities of substrate anal... Antimicrob Agents Chemother. 2007 Jun;51(6):2028-34.