| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA230363
Max Phase: Preclinical
Molecular Formula: C22H29N5O4
Molecular Weight: 427.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc2ccc(NC(=O)N3CCCC(C(=O)N4CCCCC4)C3)cc2nc1OC
Standard InChI: InChI=1S/C22H29N5O4/c1-30-19-20(31-2)25-18-13-16(8-9-17(18)24-19)23-22(29)27-12-6-7-15(14-27)21(28)26-10-4-3-5-11-26/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,23,29)
Standard InChI Key: RIKGHDVUNUAVKS-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: 427.51 | Molecular Weight (Monoisotopic): 427.2220 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.81 | Np Likeness Score: -1.55 |
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):