| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4576068
Max Phase: Preclinical
Molecular Formula: C21H21NO3
Molecular Weight: 335.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2/C(=O)c3ccccc3C2N2CCOCC2)cc1
Standard InChI: InChI=1S/C21H21NO3/c1-24-16-8-6-15(7-9-16)14-19-20(22-10-12-25-13-11-22)17-4-2-3-5-18(17)21(19)23/h2-9,14,20H,10-13H2,1H3/b19-14+
Standard InChI Key: QAPFGGKOBMNFLP-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: 335.40 | Molecular Weight (Monoisotopic): 335.1521 | AlogP: 3.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.33 | CX LogP: 3.15 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -0.34 |
References
| 1. (2015) Small molecule inhibitors of Dusp6 and uses therefor, |
Source
Source(1):