| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4562968
Max Phase: Preclinical
Molecular Formula: C21H22N2O
Molecular Weight: 318.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(C2/C(=C\c3ccccc3)C(=O)c3ccccc32)CC1
Standard InChI: InChI=1S/C21H22N2O/c1-22-11-13-23(14-12-22)20-17-9-5-6-10-18(17)21(24)19(20)15-16-7-3-2-4-8-16/h2-10,15,20H,11-14H2,1H3/b19-15+
Standard InChI Key: HCGCGGWVXYOYOF-XDJHFCHBSA-N
Associated Targets(non-human)
Dual specificity protein phosphatase 45 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 318.42 | Molecular Weight (Monoisotopic): 318.1732 | AlogP: 3.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.86 | CX LogP: 3.37 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.25 |
References
| 1. (2015) Small molecule inhibitors of Dusp6 and uses therefor, |
Source
Source(1):