MYCOPHENOLIC ACID

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L04AA06
UNII HU9DX48N0T
EPA CompTox DTXSID4041070

Structure

InChI Key HPNSFSBZBAHARI-RUDMXATFSA-N
Smiles COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChI
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20O6
Molecular Weight 320.34
AlogP 2.73
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 93.06
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
Inosine-5'-monophosphate dehydrogenase (IMPDH) inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -7.04--6.25
Enzyme Oxidoreductase
- 11-630 - 6-40 99.9-99.9
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- - - - 3
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- - - - 3
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 3
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- - - - 3
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
- - - - 74
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 100.09-106.79
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Chikungunya virus
- 100-200 - - -
Chlamydia pneumoniae
- 310 - - 98
Cricetulus griseus
- - - - 100.09-106.79
Cryptococcus neoformans
- 120 - - -
Dengue virus 2
- 700 - - -
Electrophorus electricus
- - - -
Equus caballus
- - - -
Hantaan virus
- - - -
Homo sapiens
0.06-300 11-900 - 7-300 3-99.9
Human coronavirus NL63
180 - - - -
Human parainfluenza virus 3
400-800 - - - -
Human respiratory syncytial virus
600 - - - -
Mus musculus
600 280-320 - - 16-81
Mycobacterium tuberculosis
- - - - 83
Respiratory syncytial virus
600-600 - - - -
West Nile virus
40 - - - -
Zika virus
- 0.32 - - -

Target Conservation

Protein: Inosine-5'-monophosphate dehydrogenase (IMPDH)
Description: Inosine-5'-monophosphate dehydrogenase 2
Organism : Homo sapiens
P12268 ENSG00000178035
Protein: Inosine-5'-monophosphate dehydrogenase (IMPDH)
Description: Inosine-5'-monophosphate dehydrogenase 1
Organism : Homo sapiens
P20839 ENSG00000106348

Related Entries

Cross References

Resources Reference
ChEBI 168396
ChEMBL CHEMBL866
DrugBank DB01024
DrugCentral 1860
FDA SRS HU9DX48N0T
Human Metabolome Database HMDB0015159
Guide to Pharmacology 6832
KEGG C20380
PDB MOA
PharmGKB PA164748728
PubChem 446541
SureChEMBL SCHEMBL4549
ZINC ZINC000000001758
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