Details of the Drug

General Information of Drug (ID: DM5UL3F)

• Drug Name: 3'-(1,2,3-Triazol-1-yl)-3'-deoxy-beta-D-thymidine
• Synonyms: 3'-(1,2,3-Triazol)dT; 3'-Deoxy-3'-(1,2,3-triazol-1-yl)thymidine; 122370-58-5; CHEMBL1092729; Thymidine,3'-deoxy-3'-(1H-1,2,3-triazol-1-yl)- (9CI); AC1L9Q42; SCHEMBL9965127; CTK4B3087; DTXSID60153586; BDBM50314847; 3'-(1H-1,2,3-Triazol-1-yl)-3'-deoxythymidine; 3''-(1,2,3-Triazol-1-yl)-3''-deoxy-beta-D-thymidine; 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(triazol-1-yl)tetrahydrofuran-2-yl]-5-methyl-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); 293.28
  Logarithm of the Partition Coefficient (xlogp); -1.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C12H15N5O4
  IUPAC Name: 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(triazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
  Canonical SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C=CN=N3
  InChI: InChI=1S/C12H15N5O4/c1-7-5-16(12(20)14-11(7)19)10-4-8(9(6-18)21-10)17-3-2-13-15-17/h2-3,5,8-10,18H,4,6H2,1H3,(H,14,19,20)/t8-,9+,10+/m0/s1
  InChIKey: CPWUCLYZTKEZPT-IVZWLZJFSA-N
• Cross-matching ID:
  PubChem CID: 452142
  CAS Number: 122370-58-5
  TTD ID: D0O7GD

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] 3'-[4-Aryl-(1,2,3-triazol-1-yl)]-3'-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase. J Med Chem. 2010 Apr 8;53(7):2902-12.