Details of the Drug

General Information of Drug (ID: DMZPGBT)

• Drug Name: 3-isopr-sal-cyclosal-d4TMP
• Synonyms: CHEMBL375636; 3-isopr-sal-cyclosal-d4TMP; (Sp)-3-isopr-sal-cyclosal-d4TMP; (Rp)-3-isopr-sal-cyclosal-d4TMP; BDBM50206632; 2,4(1H,3H)-Pyrimidinedione, 1-[(2R,5S)-5-[[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxido-4H-1,3,2-benzodioxaphosphorin-2-yl]oxy]methyl]-2,5-dihydro-2-furanyl]-5-methyl-

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); 554.5
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C27H27N2O9P
  IUPAC Name: 1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
  Canonical SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C(=CC=C4)C5=CC=CC6=C5OC(OC6)(C)C
  InChI: InChI=1S/C27H27N2O9P/c1-16-12-29(26(31)28-25(16)30)22-11-10-19(36-22)15-35-39(32)34-14-18-7-5-9-21(24(18)38-39)20-8-4-6-17-13-33-27(2,3)37-23(17)20/h4-12,19,22H,13-15H2,1-3H3,(H,28,30,31)/t19-,22+,39?/m0/s1
  InChIKey: CCBOYGOTQIYLJA-CATCILLUSA-N
• Cross-matching ID:
  PubChem CID: 16728608
  TTD ID: D0E4GM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]

References

• [1] Bis-cycloSal-d4T-monophosphates: drugs that deliver two molecules of bioactive nucleotides. J Med Chem. 2007 Mar 22;50(6):1335-46.