Details of the Drug

General Information of Drug (ID: DMF4AHD)

• Drug Name: Bis-cyclosal-d4TMP
• Synonyms: bis-cyclosal-d4TMP; CHEMBL376095; 5-methyl-1-[(2R,5S)-5-[[8-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-8-yl]-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione; 2,4(1H,3H)-Pyrimidinedione, 1,1'-[(2,2'-dioxido[8,8'-bi-4H-1,3,2-benzodioxaphosphorin]-2,2'-diyl)bis[oxymethylene[(2R,5S)-2,5-dihydro-5,2-furandiyl]]]bis[5-methyl-

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); 782.6
  Logarithm of the Partition Coefficient (xlogp); 0.7
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C34H32N4O14P2
  IUPAC Name: 5-methyl-1-[(2R,5S)-5-[[8-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-8-yl]-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-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=C5OP(=O)(OC6)OC[C@@H]7C=C[C@@H](O7)N8C=C(C(=O)NC8=O)C
  InChI: InChI=1S/C34H32N4O14P2/c1-19-13-37(33(41)35-31(19)39)27-11-9-23(49-27)17-47-53(43)45-15-21-5-3-7-25(29(21)51-53)26-8-4-6-22-16-46-54(44,52-30(22)26)48-18-24-10-12-28(50-24)38-14-20(2)32(40)36-34(38)42/h3-14,23-24,27-28H,15-18H2,1-2H3,(H,35,39,41)(H,36,40,42)/t23-,24-,27+,28+,53?,54?/m0/s1
  InChIKey: KHOMSKKMHVGQFN-QIKIAYFISA-N
• Cross-matching ID:
  PubChem CID: 16115140
  TTD ID: D0EI5V

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.