Details of the Drug

General Information of Drug (ID: DMCD4GR)

Drug Name
3-sal-cyclosal-d4TMP
Synonyms CHEMBL373537; 3-sal-cyclosal-d4TMP; (Sp)-3-sal-cyclosal-d4TMP; (Rp)-3-sal-cyclosal-d4TMP
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 514.4
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H23N2O9P
IUPAC Name
1-[(2R,5S)-5-[[8-[2-hydroxy-3-(hydroxymethyl)phenyl]-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=CC(=C5O)CO
InChI
InChI=1S/C24H23N2O9P/c1-14-10-26(24(30)25-23(14)29)20-9-8-17(34-20)13-33-36(31)32-12-16-5-3-7-19(22(16)35-36)18-6-2-4-15(11-27)21(18)28/h2-10,17,20,27-28H,11-13H2,1H3,(H,25,29,30)/t17-,20+,36?/m0/s1
InChIKey
ONCMROQDJNEQJX-AVINKISOSA-N
Cross-matching ID
PubChem CID
44420671
TTD ID
D0G0ED

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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