Details of the Drug

General Information of Drug (ID: DMQPTL5)

• Drug Name: 6-(Dihydroxy-Isobutyl)-Thymine
• Synonyms: 6-(DIHYDROXY-ISOBUTYL)-THYMINE; DHBT; 6-(1,3-dihydroxyisobutyl)thymine; 6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4(1H,3H)-dione; 6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-2,4(1h,3h)-pyrimidinedione; 6-[3-hydroxy-2-(hydroxymethyl)propyl]thymine; CCV; AC1L1CE0; CTK8A1595; CHEBI:41485; DB02500; 6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1H-pyrimidine-2,4-dione

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); 214.22
  Logarithm of the Partition Coefficient (xlogp); -1.4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C9H14N2O4
  IUPAC Name: 6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1H-pyrimidine-2,4-dione
  Canonical SMILES: CC1=C(NC(=O)NC1=O)CC(CO)CO
  InChI: InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)
  InChIKey: CLCPDSJUXHDRGX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1855
  ChEBI ID: CHEBI:41485
  DrugBank ID: DB02500
  TTD ID: D08AOD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thymidine kinase 1 (TK1)	TTP3QRF	KITH_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 kinase 1 (TK1)	DTT	TK1	1.14E-03	0.26	0.75

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.