| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA230470
Max Phase: Preclinical
Molecular Formula: C23H31N5O4
Molecular Weight: 441.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc2ccc(NC(=O)N3CCCC(C(=O)NC4CCCCC4)C3)cc2nc1OC
Standard InChI: InChI=1S/C23H31N5O4/c1-31-21-22(32-2)27-19-13-17(10-11-18(19)26-21)25-23(30)28-12-6-7-15(14-28)20(29)24-16-8-4-3-5-9-16/h10-11,13,15-16H,3-9,12,14H2,1-2H3,(H,24,29)(H,25,30)
Standard InChI Key: XZQGFDFLKKLIIQ-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity phosphatase 22 89 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: 441.53 | Molecular Weight (Monoisotopic): 441.2376 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.74 | Np Likeness Score: -1.63 |
References
| 1. Zhang L, Qiu B, Xiong B, Li X, Li J, Wang X, Li J, Shen J.. (2007) Quinoxalinylurea derivatives as a novel class of JSP-1 inhibitors., 17 (8): [PMID:17303416] [10.1016/j.bmcl.2007.01.094] |
Source
Source(1):