Details of the Drug

General Information of Drug (ID: DMD5YKO)

Drug Name
3-(4-Amino-phenyl)-3-butyl-piperidine-2,6-dione
Synonyms CHEMBL29863; 3-(4-Amino-phenyl)-3-butyl-piperidine-2,6-dione
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) 260.329
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H20N2O2
IUPAC Name
3-(4-aminophenyl)-3-butylpiperidine-2,6-dione
Canonical SMILES
CCCCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C15H20N2O2/c1-2-3-9-15(10-8-13(18)17-14(15)19)11-4-6-12(16)7-5-11/h4-7H,2-3,8-10,16H2,1H3,(H,17,18,19)
InChIKey
HECRHMWBGLSDHM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13660218
TTD ID
D0B5MZ

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]
Cholesterol desmolase (CYP11A1) TTSYVO6 CP11A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cholesterol desmolase (CYP11A1) DTT CYP11A1 1.09E-47 -0.41 -1.12
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Aromatase inhibitors. Synthesis and evaluation of mammary tumor inhibiting activity of 3-alkylated 3-(4-aminophenyl)piperidine-2,6-diones. J Med Chem. 1986 Aug;29(8):1362-9.