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
CAS Number
478336-92-4
TTD ID
D04KKT

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.