ID: ALA29138
Chembl Id: CHEMBL29138
PubChem CID: 13660215
Max Phase: Preclinical
Molecular Formula: C12H14N2O2
Molecular Weight: 218.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(c2ccc(N)cc2)CCC(=O)NC1=O
Standard InChI: InChI=1S/C12H14N2O2/c1-12(7-6-10(15)14-11(12)16)8-2-4-9(13)5-3-8/h2-5H,6-7,13H2,1H3,(H,14,15,16)
Standard InChI Key: MBABIYLWAJVPCT-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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| 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: 218.26 | Molecular Weight (Monoisotopic): 218.1055 | AlogP: 0.96 | #Rotatable Bonds: 1 |
| 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: 4.26 | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.54 | Np Likeness Score: 0.38 |
| 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] |
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