Details of the Drug

General Information of Drug (ID: DM3I15D)

Drug Name
3-(4-Amino-phenyl)-3-ethyl-pyrrolidine-2,5-dione
Synonyms
CHEMBL151212; 91567-07-6; 3-(4-aminophenyl)-3-ethylpyrrolidine-2,5-dione; 3-Apepd; AC1Q6LV5; AC1L3YU4; 3-(4-aminophenyl)-3-ethyl-2,5-Pyrrolidinedione; 3-(4'-Aminophenyl)-3-ethylpyrollidine-2,5-dione; 3-(4-Amino-phenyl)-3-ethyl-pyrrolidine-2,5-dione; SCHEMBL9634038; BDBM50025152; DA-01219; FT-0716174; 3-Ethyl-3-(4-aminophenyl)pyrrolidine-2,5-dione; 2,5-Pyrrolidinedione, 3-(4-aminophenyl)-3-ethyl-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 218.25
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H14N2O2
IUPAC Name
3-(4-aminophenyl)-3-ethylpyrrolidine-2,5-dione
Canonical SMILES
CCC1(CC(=O)NC1=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C12H14N2O2/c1-2-12(7-10(15)14-11(12)16)8-3-5-9(13)6-4-8/h3-6H,2,7,13H2,1H3,(H,14,15,16)
InChIKey
QPJZAHJMZUCFMF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
124662
ChEBI ID
CHEMBL151212
CAS Number
91567-07-6
TTD ID
D0Z1OI
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and biochemical evaluation of analogues of aminoglutethimide based on phenylpyrrolidine-2,5-dione. J Med Chem. 1986 Apr;29(4):520-3.