UCSF

ZINC21297660

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2008 31 Yes

Popular Name: Mycophenolate mofetil Mycophenolate mofetil

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 115007-34-6 , 116680-01-4 , 128794-94-5 , [115007-34-6] , [128794-94-5]

Other Names:

(E)-2-Morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate

(E)-2-Morpholinoethyl6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate

115007-34-6

116680-01-4; Cellcept (TN); D05094; Mycophenolate mofetil hydrochloride (USAN)

128794-94-5

128794-94-5; C07908; Mycophenolate mofetil; RS 61443

128794-94-5; Cellcept (TN); D00752; Mycophenolate mofetil (JAN/USAN)

140401-05-4

2-(4-Morpholinyl)ethyl ester

2-(4-Morpholinyl)ethyl ester (E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid, hydrochloride; 2-Morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate hydrochloride; 4-

2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate

2-morpholin-4-ylethyl (4E)-6-[4-hydroxy-7-methyl-6-(methyloxy)-3-oxo-1,3-dihydro-2-benzofuran-5-yl]-4-methylhex-4-enoate

2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

2-morpholin-4-ylethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate

2-Morpholinoethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate

2-Morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate

2-Morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate; 4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (E)-; CellCept; HSDB 7436; LS-75

2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate; MMF; Mycophenolate mofetil; RS 61443; mycophenolic acid morpholinoethyl ester

4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl -3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (4E)

4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (4E)-

4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (E)-

6-[(7-hydroxy-5-methoxy-4-methyl-1-oxo-3h-isobenzofuran-6-yl)]-4-methyl-hex-4-enoic acid 2-morpholinoethyl ester

AC-1562

AC1NQXZW

AC1Q6O6X

AR-1J6939

BB_NC-2566

C07908

C23H31NO7

C23H31NO7; CELLCEPT; LS-172272; MYCOPHENOLATE MOFETIL

Cellcept

Cellcept (TN)

CellCept, RS 61443, TM-MMF

CellCept, RS 61443, TM-MMF, Mycophenolate mofetil

CHEMBL1456

CID5281078

D00752

DAP000783

DB00688

DNC000397

FDA); Mycophenolate Mofetil HCl (FDA

HMS2090A03

HSDB 7436

I01-0898

I06-1947

LS-172272

LS-75572

ME-MPA

MFCD00867568

MMF

MMF CellCept(TM)

MolPort-000-883-800

Munoloc

Mycophenolate Mofetil

Mycophenolate mofetil (CellCept)

Mycophenolate Mofetil (FDA

Mycophenolate mofetil (JAN/USAN)

Mycophenolate Mofetil (USAN

Mycophenolate Mofetil Hydrochloride

Mycophenolatemofetil

Mycophenolic acid morpholinoethyl ester

Mycophenylate mofetil

N/A

NCGC00159459-02

NCGC00159459-03

NSC724229

o-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (E)-

QA-7751

R-99

RS 61443

RS-61443

RS-61443-190

RS-61443; RS-61443-190

S1501_Selleck

TL8000648

TM-MMF

UNII-9242ECW6R0

USAN)

USAN); Mycophenolate Mofetil HCl (FDA

USAN); Mycophenolate Mofetil Hydrochloride (FDA

ZINC21297660

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.82 6.63 -15.37 1 8 0 95 433.501 10 ↓
Hi High (pH 8-9.5) 2.82 7.41 -55.75 0 8 -1 97 432.493 10 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.50e-02 g/l DrugBank-approved
mechanism Antiarthritic IBScreen Bioactives IBScreen Bioactives
Target Dehydrogenase Selleck Chemicals
Therapy immune suppressant, antineoplastic, antiviral SMDC Iconix
mechanism Immunosuppressant IBScreen Bioactives
Indications immunosuppressive, NSAID KeyOrganics Bioactives
Target Others Selleck Chemicals
UniProt Database Links SBP1_RAT ChEBI
biological_use Used in kidney transplant rejection IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 7000 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 7000 0.23 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )