General Information of the Compound
Compound ID
CP0045136
Compound Name
methyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
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Synonyms
(S,R)-3-(4-Hydroxyphenyl)-4,5-dihydro-5-isoxazole acetic acid, methyl ester
4,5-DIHYDRO-3-(4-HYDROXYPHENYL)-5-ISOXAZOLEACETIC ACID, METHYL ESTER
478336-92-4
5-Isoxazoleacetic acid, 4,5-dihydro-3-(4-hydroxyphenyl)-, methyl ester
6540AB
AC1O1KG2
BCP15471
BDBM50186426
CHEMBL210858
CTK8E8677
EX-A2475
GTPL9984
IN1228
ISO-1
MIF Antagonist, ISO-1
Macrophage Migration Inhibitory Factor Antagonist, ISO-1
MolPort-027-836-626
SCHEMBL668287
methyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetate
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Structure
Formula
C12H13NO4
Molecular Weight
235.239
Canonical SMILES
COC(=O)CC1CC(=NO1)c1ccc(O)cc1
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InChI
InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3
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InChIKey
AIXMJTYHQHQJLU-UHFFFAOYSA-N
Physicochemical Property
logP
1.4483
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
68.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
17

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 4633677
SID: 14770287
ChEMBL ID
CHEMBL210858
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01234, Macrophage migration inhibitory factor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 69000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7000 nM
2 IC50 = 11000 nM
3 IC50 = 25000 nM
4 IC50 = 65300 nM
5 IC50 = 79000 nM
6 IC50 > 100000 nM
7 Ki = 43500 nM
Clinical Information about the Compound
Drug 1 ( ISO-1 )
Drug Name ISO-1
Target(s)
Macrophage migration inhibitory factor (MIF)
 Target Info 
Inhibitor