| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA28880
Max Phase: Preclinical
Molecular Formula: C11H12N2O2
Molecular Weight: 204.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C2CCC(=O)NC2=O)cc1
Standard InChI: InChI=1S/C11H12N2O2/c12-8-3-1-7(2-4-8)9-5-6-10(14)13-11(9)15/h1-4,9H,5-6,12H2,(H,13,14,15)
Standard InChI Key: JVJPHIBFEJRVNE-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 19A1 6099 Activities
Associated Targets(non-human)
Cytochrome P450 11A1 161 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 204.23 | Molecular Weight (Monoisotopic): 204.0899 | AlogP: 0.79 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 4.25 | CX LogP: 0.30 | CX LogD: 0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.52 | Np Likeness Score: 0.34 |
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] |
Source
Source(1):