Details of the Drug

General Information of Drug (ID: DMZ86CS)

Drug Name
3-(4-Amino-phenyl)-3-heptyl-piperidine-2,6-dione
Synonyms
CHEMBL29338; 3-(4-aminophenyl)-3-heptylpiperidine-2,6-dione; NSC622730; AC1L7GXY; 3-(4-Amino-phenyl)-3-heptyl-piperidine-2,6-dione; AC1Q6G81; CTK6D7912; 2,3-(4-aminophenyl)-3-heptyl-; BDBM50025057; NSC-622730; NCI60_006748; 2,6-piperidinedione, 3-(4-aminophenyl)-3-heptyl-
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) 302.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H26N2O2
IUPAC Name
3-(4-aminophenyl)-3-heptylpiperidine-2,6-dione
Canonical SMILES
CCCCCCCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C18H26N2O2/c1-2-3-4-5-6-12-18(13-11-16(21)20-17(18)22)14-7-9-15(19)10-8-14/h7-10H,2-6,11-13,19H2,1H3,(H,20,21,22)
InChIKey
OSRMOQHQZPPFAZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
360578
ChEBI ID
CHEMBL29338
TTD ID
D0E2RV
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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 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.