3-(4-Amino-phenyl)-3-butyl-piperidine-2,6-dione

ID: ALA29863

Chembl Id: CHEMBL29863

PubChem CID: 13660218

Max Phase: Preclinical

Molecular Formula: C15H20N2O2

Molecular Weight: 260.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCC1(c2ccc(N)cc2)CCC(=O)NC1=O

Standard 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)

Standard InChI Key:  HECRHMWBGLSDHM-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

CYP11A1 Cytochrome P450 11A1 (161 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 260.34Molecular Weight (Monoisotopic): 260.1525AlogP: 2.13#Rotatable Bonds: 4
Polar Surface Area: 72.19Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.69CX Basic pKa: 4.31CX LogP: 2.19CX LogD: 2.19
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.64Np Likeness Score: 0.28

References

1. Hartmann RW, Batzl C..  (1986)  Aromatase inhibitors. Synthesis and evaluation of mammary tumor inhibiting activity of 3-alkylated 3-(4-aminophenyl)piperidine-2,6-diones.,  29  (8): [PMID:3735304] [10.1021/jm00158a007]
2. Saha T, Makar S, Swetha R, Gutti G, Singh SK..  (2019)  Estrogen signaling: An emanating therapeutic target for breast cancer treatment.,  177  [PMID:31129450] [10.1016/j.ejmech.2019.05.023]

Source