Details of the Drug

General Information of Drug (ID: DMUQP3J)

Drug Name
Mycophenolic bis(sulfonamide)
Synonyms Mycophenolic bis(sulfonamide); CHEMBL476562
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): 0 Molecular Weight (mw) 394.4
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C13H18N2O8S2
IUPAC Name
N'-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethyl]methanedisulfonamide
Canonical SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CCNS(=O)(=O)CS(=O)(=O)N)O
InChI
InChI=1S/C13H18N2O8S2/c1-7-9-5-23-13(17)10(9)11(16)8(12(7)22-2)3-4-15-25(20,21)6-24(14,18)19/h15-16H,3-6H2,1-2H3,(H2,14,18,19)
InChIKey
IVAOVFUEHDFBPQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44578788
ChEBI ID
CHEMBL476562
TTD ID
D0T4UE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Amidophosphoribosyltransferase (PPAT) TTZFTY4 PUR1_HUMAN Inhibitor [1]
Inosine-5'-monophosphate dehydrogenase 2 (IMPDH2) TTTB4UP IMDH2_HUMAN Inhibitor [1]
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References

1 Bis(sulfonamide) isosters of mycophenolic adenine dinucleotide analogues: inhibition of inosine monophosphate dehydrogenase. Bioorg Med Chem. 2008 Aug 1;16(15):7462-9.