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
Logarithm of the Partition Coefficient (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
CHEMBL993
CAS Number
65-71-4
UNII
QR26YLT7LT
DrugBank ID
DB03462
TTD ID
D0F4KL
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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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Thymidine phosphorylase OT6BQTMR TYPH_HUMAN Regulation of Drug Effects [3]
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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 Thymidine phosphorylase induces carcinoma cell oxidative stress and promotes secretion of angiogenic factors. Cancer Res. 2000 Nov 15;60(22):6298-302.