Details of the Drug

General Information of Drug (ID: DMKGXB9)

Drug Name
Thymine
Synonyms
5-methyluracil; 65-71-4; 2,4-Dihydroxy-5-methylpyrimidine; Thymin; 5-methylpyrimidine-2,4(1H,3H)-dione; Thymine anhydrate; 2,4(1H,3H)-Pyrimidinedione, 5-methyl-; 5-methyl-2,4(1H,3H)-pyrimidinedione; Thymin (purine base); 5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione; 5-methyl-1H-pyrimidine-2,4-dione; CCRIS 5584; UNII-QR26YLT7LT; 5-Methyl Uracil; 5-Methylpyrimidine-2,4-dione; 4-Hydroxy-5-methylpyrimidin-2(1H)-one; CHEBI:17821; AI3-25479; NSC14705; EINECS 200-616-1; NSC 14705; QR26YLT7LT; CHEMBL993
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) 126.11
Topological Polar Surface Area (xlogp) -0.6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C5H6N2O2
IUPAC Name
5-methyl-1H-pyrimidine-2,4-dione
Canonical SMILES
CC1=CNC(=O)NC1=O
InChI
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKey
RWQNBRDOKXIBIV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1135
ChEBI ID
CHEBI:17821
CAS Number
65-71-4
DrugBank ID
DB03462
TTD ID
D0F4KL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thymidine phosphorylase (TYMP) TTO0IB8 TYPH_HUMAN Inhibitor [2]
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 phosphorylase (TYMP) DTT TYMP 6.50E-01 -0.03 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4581).
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 Enzymatic activities of uridine and thymidine phosphorylase in normal and cancerous uterine cervical tissues. Hum Cell. 2007 Nov;20(4):107-10.
4 Design and synthesis of novel 5,6-disubstituted uracil derivatives as potent inhibitors of thymidine phosphorylase. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1335-7.
5 The role of phosphate in the action of thymidine phosphorylase inhibitors: Implications for the catalytic mechanism. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1648-51.
6 Discovery of 5-substituted-6-chlorouracils as efficient inhibitors of human thymidine phosphorylase. J Med Chem. 2007 Nov 29;50(24):6016-23.
7 5'-O-tritylinosine and analogues as allosteric inhibitors of human thymidine phosphorylase. J Med Chem. 2006 Sep 7;49(18):5562-70.