Details of the Drug

General Information of Drug (ID: DMDB7KU)

Drug Name
ISO-1
Synonyms
478336-92-4; MIF Antagonist, ISO-1; methyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetate; CHEMBL210858; IN1228; 5-Isoxazoleacetic acid, 4,5-dihydro-3-(4-hydroxyphenyl)-, methyl ester; Macrophage Migration Inhibitory Factor Antagonist, ISO-1; (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; AC1O1KG2; SCHEMBL668287; GTPL9984; CTK8E8677; MolPort-027-836-626; BCP15471; EX-A2475; BDBM50186426; 6540AB
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 235.24
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H13NO4
IUPAC Name
methyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
Canonical SMILES
COC(=O)CC1CC(=NO1)C2=CC=C(C=C2)O
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
InChIKey
AIXMJTYHQHQJLU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4633677
ChEBI ID
CHEMBL210858
CAS Number
478336-92-4
TTD ID
D04KKT
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Macrophage migration inhibitory factor (MIF) TT2AST1 MIF_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The tautomerase active site of macrophage migration inhibitory factor is a potential target for discovery of novel anti-inflammatory agents. J Biol Chem. 2002 Jul 12;277(28):24976-82.