ID: ALA380463
Chembl Id: CHEMBL380463
Cas Number: 842-94-4
PubChem CID: 416927
Max Phase: Preclinical
Molecular Formula: C16H20N2O
Molecular Weight: 256.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(N)C(=O)Nc1ccc2ccccc2c1
Standard InChI: InChI=1S/C16H20N2O/c1-11(2)9-15(17)16(19)18-14-8-7-12-5-3-4-6-13(12)10-14/h3-8,10-11,15H,9,17H2,1-2H3,(H,18,19)
Standard InChI Key: JWHURRLUBVMKOT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 256.35 | Molecular Weight (Monoisotopic): 256.1576 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.24 | CX Basic pKa: 8.27 | CX LogP: 3.10 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -0.51 |
| 1. Rogers JP, Beuscher AE, Flajolet M, McAvoy T, Nairn AC, Olson AJ, Greengard P.. (2006) Discovery of protein phosphatase 2C inhibitors by virtual screening., 49 (5): [PMID:16509582] [10.1021/jm051033y] |
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