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

Topological Polar Surface Area (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
CAS Number: 91567-07-6
TTD ID: D0Z1OI

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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2	Effective aromatase inhibition by anastrozole in a patient with gonadotropin-independent precocious puberty in McCune-Albright syndrome. J Pediatr Endocrinol Metab. 2002;15 Suppl 3:945-8.
3	Aromatase inhibitors--theoretical concept and present experiences in the treatment of endometriosis. Zentralbl Gynakol. 2003 Jul-Aug;125(7-8):247-51.
4	Aminoglutethimide-induced protein free radical formation on myeloperoxidase: a potential mechanism of agranulocytosis. Chem Res Toxicol. 2007 Jul;20(7):1038-45.
5	Enantioselective nonsteroidal aromatase inhibitors identified through a multidisciplinary medicinal chemistry approach. J Med Chem. 2005 Nov 17;48(23):7282-9.
6	Aromatase inhibitors for male infertility. J Urol. 2002 Feb;167(2 Pt 1):624-9.
7	Toremifene-atamestane; alone or in combination: predictions from the preclinical intratumoral aromatase model. J Steroid Biochem Mol Biol. 2008 Jan;108(1-2):1-7.
8	Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.
9	Highly potent first examples of dual aromatase-steroid sulfatase inhibitors based on a biphenyl template. J Med Chem. 2010 Mar 11;53(5):2155-70.
10	Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.