Details of the Drug

General Information of Drug (ID: DMFKMYV)

• Drug Name: 5-butyl-6-chloropyrimidine-2,4(1H,3H)-dione
• Synonyms: 5-butyl-6-chloropyrimidine-2,4(1H,3H)-dione; 18493-80-6; CHEMBL237996; BDBM20056; 5-Substituted-6-chlorouracil, 5c

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 202.64
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C8H11ClN2O2
  IUPAC Name: 5-butyl-6-chloro-1H-pyrimidine-2,4-dione
  Canonical SMILES: CCCCC1=C(NC(=O)NC1=O)Cl
  InChI: InChI=1S/C8H11ClN2O2/c1-2-3-4-5-6(9)10-8(13)11-7(5)12/h2-4H2,1H3,(H2,10,11,12,13)
  InChIKey: CYNWJDGCUODOPW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 14956545
  TTD ID: D0RE9X

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	[1]

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

References

• [1] Discovery of 5-substituted-6-chlorouracils as efficient inhibitors of human thymidine phosphorylase. J Med Chem. 2007 Nov 29;50(24):6016-23.