| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4467175
Max Phase: Preclinical
Molecular Formula: C27H32N2O3
Molecular Weight: 432.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC2/C(=C\c3ccccc3)C(=O)c3ccccc32)CC1
Standard InChI: InChI=1S/C27H32N2O3/c1-27(2,3)32-26(31)29-20-15-13-19(14-16-20)28-24-21-11-7-8-12-22(21)25(30)23(24)17-18-9-5-4-6-10-18/h4-12,17,19-20,24,28H,13-16H2,1-3H3,(H,29,31)/b23-17+/t19-,20-,24?
Standard InChI Key: GYYNMAWSUOLDEG-SDFKMABOSA-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: 432.56 | Molecular Weight (Monoisotopic): 432.2413 | AlogP: 5.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.00 | CX LogP: 4.94 | CX LogD: 4.24 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -0.38 |
References
| 1. (2015) Small molecule inhibitors of Dusp6 and uses therefor, |
Source
Source(1):