MYCOPHENOLATE MOFETIL

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 9242ECW6R0
EPA CompTox DTXSID3023340

Structure

InChI Key RTGDFNSFWBGLEC-SYZQJQIISA-N
Smiles COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChI
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H31NO7
Molecular Weight 433.5
AlogP 2.52
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 94.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 31.0

Bioactivity

Mechanism of Action Action Reference
Inosine-5'-monophosphate dehydrogenase (IMPDH) inhibitor INHIBITOR PubMed PubMed PubMed DailyMed
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
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 76000 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 83000 - - -
Assay Description Organism Bioactivity Reference
PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 164.8 nM
PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 67.2 nM
PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 1.0 nM
PubChem BioAssay. Increased HeLa cells in S-phase-IC50. (Class of assay: confirmatory) None 14.7 nM
PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 49.8 nM
Growth inhibition of human A549 cells Homo sapiens 50.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 12.93 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 1.08 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 0.1356 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 4.82 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 8.77 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 8.77 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 4.82 %
Antiviral activity against HCoV-NL63 infected in Rhesus macaque LLC-MK2 cells incubated for 72 hrs by RT-PCR method Human coronavirus NL63 230.0 nM
Immunosuppressive activity in BALB/c mouse splenocytes assessed as inhibition of LPS-stimulated B-cell proliferation incubated for 48 hrs by MTT assay Mus musculus 500.0 nM

Related Entries

Cross References

Resources Reference
ChEBI 8764
ChEMBL CHEMBL1456
DrugBank DB00688
DrugCentral 1859
FDA SRS 9242ECW6R0
Human Metabolome Database HMDB0014826
Guide to Pharmacology 6831
KEGG C07908
PharmGKB PA450566
PubChem 5281078
SureChEMBL SCHEMBL4195
ZINC ZINC000021297660
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