| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462633
Max Phase: Preclinical
Molecular Formula: C22H22ClNO
Molecular Weight: 351.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(Cl)cc2)C(NC2CCCCC2)c2ccccc21
Standard InChI: InChI=1S/C22H22ClNO/c23-16-12-10-15(11-13-16)14-20-21(24-17-6-2-1-3-7-17)18-8-4-5-9-19(18)22(20)25/h4-5,8-14,17,21,24H,1-3,6-7H2/b20-14+
Standard InChI Key: FKAPSKXJLAROGM-XSFVSMFZSA-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: 351.88 | Molecular Weight (Monoisotopic): 351.1390 | AlogP: 5.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.30 | CX LogP: 5.55 | CX LogD: 4.60 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.33 |
References
| 1. (2015) Small molecule inhibitors of Dusp6 and uses therefor, |
Source
Source(1):