Details of the Drug

General Information of Drug (ID: DM5NVHO)

• Drug Name: 1-[6-(triphenylmethoxy)hexyl]thymine
• Synonyms: 1-[6-(triphenylmethoxy)hexyl]thymine; CHEMBL216998; 921587-93-1; CTK3G1844; DTXSID00658828; BDBM50200990; 5-Methyl-1-[6-(triphenylmethoxy)hexyl]pyrimidine-2,4(1H,3H)-dione; 2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-[6-(triphenylmethoxy)hexyl]-

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 468.6
  Logarithm of the Partition Coefficient (xlogp); 5.6
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C30H32N2O3
  IUPAC Name: 5-methyl-1-(6-trityloxyhexyl)pyrimidine-2,4-dione
  Canonical SMILES: CC1=CN(C(=O)NC1=O)CCCCCCOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
  InChI: InChI=1S/C30H32N2O3/c1-24-23-32(29(34)31-28(24)33)21-13-2-3-14-22-35-30(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-12,15-20,23H,2-3,13-14,21-22H2,1H3,(H,31,33,34)
  InChIKey: POQKPOUSJVGFHD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44418795
  CAS Number: 921587-93-1
  TTD ID: D02CCD

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]
Thymidine kinase 2 (Mt-TK2)	TT7KNZQ	KITM_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] N1-substituted thymine derivatives as mitochondrial thymidine kinase (TK-2) inhibitors. J Med Chem. 2006 Dec 28;49(26):7766-73.