ID: ALA28668
Chembl Id: CHEMBL28668
PubChem CID: 13660220
Max Phase: Preclinical
Molecular Formula: C15H20N2O2
Molecular Weight: 260.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C)C1(c2ccc(N)cc2)CCC(=O)NC1=O
Standard InChI: InChI=1S/C15H20N2O2/c1-3-10(2)15(9-8-13(18)17-14(15)19)11-4-6-12(16)7-5-11/h4-7,10H,3,8-9,16H2,1-2H3,(H,17,18,19)
Standard InChI Key: QOVPNLZOHDJAEL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 260.34 | Molecular Weight (Monoisotopic): 260.1525 | AlogP: 1.99 | #Rotatable Bonds: 3 |
| 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: 4.31 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.64 | Np Likeness Score: 0.35 |
| 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] |
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