Details of the Drug

General Information of Drug (ID: DMR28HG)

• Drug Name: 5'-Deoxy-5'-(Methylthio)-Tubercidin
• Synonyms: 5'-methylthiotubercidin; 5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN; 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL; MTH; 2qtg; 7-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine; 7-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine; 61893-98-9; 1nc1; AC1Q7DT3; AC1L4MN1; 5'-(methylsulfanyl)tubercidin; CHEMBL551561; DB02933; 7-(5-s-methyl-5-thio-; A-d-ribofuranosyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine; 7H-Pyrrolo(2,3-d)pyrimidin-4-amine,

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); 296.35
  Logarithm of the Partition Coefficient (xlogp); -0.6
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C12H16N4O3S
  IUPAC Name: (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
  Canonical SMILES: CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O
  InChI: InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1
  InChIKey: WBPLMFVTQMIPLW-MFYTUXHUSA-N
• Cross-matching ID:
  PubChem CID: 188350
  CAS Number: 61893-98-9
  DrugBank ID: DB02933
  TTD ID: D02JUP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial MTA/SAH nucleosidase (Bact mtnN)	TTFSX6G	MTNN_ECOLI	Inhibitor	[1]
S-methyl-5'-thioadenosine phosphorylase (MTAP)	TTDBX7N	MTAP_HUMAN	Inhibitor	[1]

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.