| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1369981
Max Phase: Preclinical
Molecular Formula: C23H27N3O3
Molecular Weight: 393.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccn1
Standard InChI: InChI=1S/C23H27N3O3/c1-3-25(4-2)15-10-16-26-20(18-13-8-9-14-24-18)19(22(28)23(26)29)21(27)17-11-6-5-7-12-17/h5-9,11-14,20,28H,3-4,10,15-16H2,1-2H3
Standard InChI Key: WYKSGIVWAVWPTJ-UHFFFAOYSA-N
Associated Targets(non-human)
Dual specificity protein phosphatase 6 459 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 393.49 | Molecular Weight (Monoisotopic): 393.2052 | AlogP: 3.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.74 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 9.05 | CX LogP: 1.62 | CX LogD: 0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):