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3-(4-Amino-phenyl)-3-hexyl-piperidine-2,6-dione
ID: ALA29339
Chembl Id: CHEMBL29339
PubChem CID: 13660225
Max Phase: Preclinical
Molecular Formula: C17H24N2O2
Molecular Weight: 288.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCC1(c2ccc(N)cc2)CCC(=O)NC1=O
Standard InChI: InChI=1S/C17H24N2O2/c1-2-3-4-5-11-17(12-10-15(20)19-16(17)21)13-6-8-14(18)9-7-13/h6-9H,2-5,10-12,18H2,1H3,(H,19,20,21)
Standard InChI Key: VWJXCBZWAWHJLE-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 288.39 | Molecular Weight (Monoisotopic): 288.1838 | AlogP: 2.91 | #Rotatable Bonds: 6 |
Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 11.69 | CX Basic pKa: 4.27 | CX LogP: 3.08 | CX LogD: 3.08 |
Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: 0.39 |
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] |