| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444376
Max Phase: Preclinical
Molecular Formula: C21H21NO
Molecular Weight: 303.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccccc2)C(NC2CCCC2)c2ccccc21
Standard InChI: InChI=1S/C21H21NO/c23-21-18-13-7-6-12-17(18)20(22-16-10-4-5-11-16)19(21)14-15-8-2-1-3-9-15/h1-3,6-9,12-14,16,20,22H,4-5,10-11H2/b19-14+
Standard InChI Key: JVCALKDFNYKDJS-XMHGGMMESA-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: 303.41 | Molecular Weight (Monoisotopic): 303.1623 | AlogP: 4.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.21 | CX LogP: 4.50 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -0.07 |
References
| 1. (2015) Small molecule inhibitors of Dusp6 and uses therefor, |
Source
Source(1):