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

ID: ALA29230

Chembl Id: CHEMBL29230

PubChem CID: 13660222

Max Phase: Preclinical

Molecular Formula: C16H22N2O2

Molecular Weight: 274.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)CCC1(c2ccc(N)cc2)CCC(=O)NC1=O

Standard InChI:  InChI=1S/C16H22N2O2/c1-11(2)7-9-16(10-8-14(19)18-15(16)20)12-3-5-13(17)6-4-12/h3-6,11H,7-10,17H2,1-2H3,(H,18,19,20)

Standard InChI Key:  FSQVFORGYDYVOK-UHFFFAOYSA-N

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: 274.36Molecular Weight (Monoisotopic): 274.1681AlogP: 2.38#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: 4.32CX LogP: 2.48CX LogD: 2.48
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.65Np Likeness Score: 0.44

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