Details of the Drug

General Information of Drug (ID: DMR90HY)

Drug Name
Deoxythymidine
Synonyms
Thymidine; thymidine; 50-89-5; deoxythymidine; 2'-Deoxythymidine; Beta-Thymidine; 5-Methyldeoxyuridine; Thymidin; DThyd; 5-Methyl-2'-deoxyuridine; Thymine-2-deoxyriboside; Thyminedeoxyriboside; Thymine-2-desoxyriboside; 5-Methyldeoxyurindine; dThd; Uridine, 2'-deoxy-5-methyl-; Thymine deoxyriboside; 1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione; dT; UNII-VC2W18DGKR; Deoxyribothymidine; AI3-52267; 2'-thymidine; beta-D-Ribofuranoside, thymine-1 2-deoxy-; CCRIS 1283; CHEBI:17748
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) 242.23
Logarithm of the Partition Coefficient (xlogp) -1.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C10H14N2O5
IUPAC Name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Canonical SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
InChIKey
IQFYYKKMVGJFEH-XLPZGREQSA-N
Cross-matching ID
PubChem CID
5789
ChEBI ID
CHEMBL52609
CAS Number
146183-25-7
UNII
VC2W18DGKR
DrugBank ID
DB04485
TTD ID
D01GLG
INTEDE ID
DR1586
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mycobacterium Thymidine monophosphate kinase (MycB tmk) TT5B8AX KTHY_MYCTU Inhibitor [1]
Thymidine kinase 1 (TK1) TTP3QRF KITH_HUMAN Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Thymidine phosphorylase (TYMP)
Main DME 		DE4HCYL TYPH_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Actin, aortic smooth muscle (ACTA2) OTEDLG8E ACTA_HUMAN Gene/Protein Processing [3]
Maleylacetoacetate isomerase (GSTZ1) OTQ43JCE MAAI_HUMAN Drug Response [4]
Thymidine phosphorylase OT6BQTMR TYPH_HUMAN Biotransformations [5]
Tumor necrosis factor ligand superfamily member 6 (FASLG) OTZARCHH TNFL6_HUMAN Gene/Protein Processing [6]
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
Thymidine phosphorylase (TYMP) DME TYMP 1.21E-08 -9.45E-01 -2.30E+00
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 Thymidine catabolism as a metabolic strategy for cancer survival. Cell Rep. 2017 May 16;19(7):1313-1321.
3 Association of cell cycle arrest with anticancer drug-induced epithelial-mesenchymal transition in alveolar epithelial cells. Toxicology. 2019 Aug 1;424:152231. doi: 10.1016/j.tox.2019.06.002. Epub 2019 Jun 4.
4 Polymorphisms in GSTT1, GSTZ1, and CYP2E1, disinfection by-products, and risk of bladder cancer in Spain. Environ Health Perspect. 2010 Nov;118(11):1545-50. doi: 10.1289/ehp.1002206.
5 Thymidine phosphorylase induces carcinoma cell oxidative stress and promotes secretion of angiogenic factors. Cancer Res. 2000 Nov 15;60(22):6298-302.
6 Apoptosis induced by nucleosides in the human hepatoma HepG2. World J Gastroenterol. 2005 Oct 28;11(40):6381-4. doi: 10.3748/wjg.v11.i40.6381.