| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461968
Max Phase: Preclinical
Molecular Formula: C22H25NO
Molecular Weight: 319.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O[C@H]1/C(=C/c2ccccc2)[C@H](NC2CCCCC2)c2ccccc21
Standard InChI: InChI=1S/C22H25NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21-24H,2,5-6,11-12H2/b20-15+/t21-,22-/m1/s1
Standard InChI Key: IHZULEVGBMMXLL-ILWHFTEDSA-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: 319.45 | Molecular Weight (Monoisotopic): 319.1936 | AlogP: 4.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: 8.71 | CX LogP: 4.50 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: 0.04 |
References
| 1. (2015) Small molecule inhibitors of Dusp6 and uses therefor, |
Source
Source(1):