Details of the Drug

General Information of Drug (ID: DMQ05F2)

• Drug Name: 1-[7-(triphenylmethoxy)heptyl]thymine
• Synonyms: 1-[7-(triphenylmethoxy)heptyl]thymine; CHEMBL219367; 921587-94-2; CTK3G1843; DTXSID20582671; BDBM50200997; 5-Methyl-1-[7-(triphenylmethoxy)heptyl]pyrimidine-2,4(1H,3H)-dione; 2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-[7-(triphenylmethoxy)heptyl]-

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); 482.6
  Logarithm of the Partition Coefficient (xlogp); 6.2
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C31H34N2O3
  IUPAC Name: 5-methyl-1-(7-trityloxyheptyl)pyrimidine-2,4-dione
  Canonical SMILES: CC1=CN(C(=O)NC1=O)CCCCCCCOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
  InChI: InChI=1S/C31H34N2O3/c1-25-24-33(30(35)32-29(25)34)22-14-3-2-4-15-23-36-31(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21,24H,2-4,14-15,22-23H2,1H3,(H,32,34,35)
  InChIKey: MYFJLJCVSVNEDV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 16098874
  ChEBI ID: CHEMBL219367
  CAS Number: 921587-94-2
  TTD ID: D0W8AD
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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