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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.