Details of the Drug

General Information of Drug (ID: DMR861Q)

Drug Name
E-5110
Synonyms
CHEMBL12594; E 5110; E-5110; N-Methoxy-3-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2-pyrrolidone; 3-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-1-methoxy-2-pyrrolidinone; 2-Pyrrolidinone, 3-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-1-methoxy-; 107746-52-1; AC1O5P5J; SCHEMBL5323330; BDBM50008954; LS-138638; 3-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-1-methoxy-pyrrolidin-2-one; N-methoxy-3-(3,5-di-tert-butyl-4-hydroxybenzylidene)pyrrolidin-2-one
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 331.4
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H29NO3
IUPAC Name
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one
Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C/2\\CCN(C2=O)OC
InChI
InChI=1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-21(24-7)18(14)23/h10-12,22H,8-9H2,1-7H3/b14-10+
InChIKey
NJTQENWDJVHUOX-GXDHUFHOSA-N
Cross-matching ID
PubChem CID
6438164
CAS Number
107746-52-1
TTD ID
D0Y2MP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase (COX) TTK0943 PGH1_HUMAN ; PGH2_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000953)
2 Effect of E-5110, a novel non-steroidal anti-inflammatory drug, on trimethadione metabolism as an indicator of hepatic drug-oxidizing capacity in beagle dog. Xenobiotica. 1994 Mar;24(3):215-20.