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]
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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

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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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.