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]
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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: 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]

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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 Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.