ID: ALA287647
Chembl Id: CHEMBL287647
PubChem CID: 13660223
Max Phase: Preclinical
Molecular Formula: C16H22N2O2
Molecular Weight: 274.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C)CC1(c2ccc(N)cc2)CCC(=O)NC1=O
Standard InChI: InChI=1S/C16H22N2O2/c1-3-11(2)10-16(9-8-14(19)18-15(16)20)12-4-6-13(17)7-5-12/h4-7,11H,3,8-10,17H2,1-2H3,(H,18,19,20)
Standard InChI Key: VDGVAXCBOVKXRA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Molecular Weight: 274.36 | Molecular Weight (Monoisotopic): 274.1681 | AlogP: 2.38 | #Rotatable Bonds: 4 |
| 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: 4.32 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.65 | 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] |
Source(1):
