| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4463087
Max Phase: Preclinical
Molecular Formula: C23H22N2O
Molecular Weight: 342.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2c(c1)C(NC1CCCCC1)/C(=C\c1ccccc1)C2=O
Standard InChI: InChI=1S/C23H22N2O/c24-15-17-11-12-19-20(14-17)22(25-18-9-5-2-6-10-18)21(23(19)26)13-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,18,22,25H,2,5-6,9-10H2/b21-13+
Standard InChI Key: SMZCXYAVWKTVAZ-FYJGNVAPSA-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: 342.44 | Molecular Weight (Monoisotopic): 342.1732 | AlogP: 4.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.10 | CX LogP: 4.80 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: -0.44 |
References
| 1. (2015) Small molecule inhibitors of Dusp6 and uses therefor, |
Source
Source(1):