Details of the Drug

General Information of Drug (ID: DMFHBJM)

• Drug Name: 1-[5-(triphenylmethoxy)pentyl]thymine
• Synonyms: 1-[5-(triphenylmethoxy)pentyl]thymine; CHEMBL216997; 921587-92-0; CTK3G1845; DTXSID10582665; BDBM50201001; 5-Methyl-1-[5-(triphenylmethoxy)pentyl]pyrimidine-2,4(1H,3H)-dione; 2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-[5-(triphenylmethoxy)pentyl]-

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 454.6
  Logarithm of the Partition Coefficient (xlogp); 5.3
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C29H30N2O3
  IUPAC Name: 5-methyl-1-(5-trityloxypentyl)pyrimidine-2,4-dione
  Canonical SMILES: CC1=CN(C(=O)NC1=O)CCCCCOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
  InChI: InChI=1S/C29H30N2O3/c1-23-22-31(28(33)30-27(23)32)20-12-5-13-21-34-29(24-14-6-2-7-15-24,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-4,6-11,14-19,22H,5,12-13,20-21H2,1H3,(H,30,32,33)
  InChIKey: SLJLMYFAIDHROH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 16098859
  CAS Number: 921587-92-0
  TTD ID: D00KWL

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.