Details of the Drug

General Information of Drug (ID: DMU3VWA)

• Drug Name: 1-[(Z)-4-(triphenylmethoxy)-2-butenyl]thymine
• Synonyms: CHEMBL101135; 5-methyl-1-[(Z)-4-trityloxybut-2-enyl]pyrimidine-2,4-dione; AC1O54TL; 1-[(Z)-4-(triphenylmethoxy)-2-butenyl]thymine; 5-Methyl-1-(4-trityloxy-but-2-enyl)-1H-pyrimidine-2,4-dione; SCHEMBL19196301; BDBM50118490; 5-Methyl-1-[(2Z)-4-(trityloxy)but-2-enyl]pyrimidine-2,4(1H,3H)-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); 438.5
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C28H26N2O3
  IUPAC Name: 5-methyl-1-[(Z)-4-trityloxybut-2-enyl]pyrimidine-2,4-dione
  Canonical SMILES: CC1=CN(C(=O)NC1=O)C/C=C\\COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
  InChI: InChI=1S/C28H26N2O3/c1-22-21-30(27(32)29-26(22)31)19-11-12-20-33-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-18,21H,19-20H2,1H3,(H,29,31,32)/b12-11-
  InChIKey: BHMZJUVAVWRNLN-QXMHVHEDSA-N
• Cross-matching ID:
  PubChem CID: 6477686
  TTD ID: D0I6UV

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.