| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA396800
Max Phase: Preclinical
Molecular Formula: C27H29N5O4
Molecular Weight: 487.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
Standard InChI: InChI=1S/C27H29N5O4/c1-2-3-12-28-26(33)18-7-4-13-32(17-18)27(34)29-19-10-11-20-21(16-19)31-25(23-9-6-15-36-23)24(30-20)22-8-5-14-35-22/h5-6,8-11,14-16,18H,2-4,7,12-13,17H2,1H3,(H,28,33)(H,29,34)
Standard InChI Key: KZIPNASBLFHWRA-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: 487.56 | Molecular Weight (Monoisotopic): 487.2220 | AlogP: 5.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.08 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -1.64 |
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):