| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA439875
Max Phase: Preclinical
Molecular Formula: C31H31F2N5O2
Molecular Weight: 543.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)C1
Standard InChI: InChI=1S/C31H31F2N5O2/c1-3-37(4-2)30(39)22-6-5-17-38(19-22)31(40)34-25-15-16-26-27(18-25)36-29(21-9-13-24(33)14-10-21)28(35-26)20-7-11-23(32)12-8-20/h7-16,18,22H,3-6,17,19H2,1-2H3,(H,34,40)
Standard InChI Key: ZXKIIRRLONVSIK-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: 543.62 | Molecular Weight (Monoisotopic): 543.2446 | AlogP: 6.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.10 | CX Basic pKa: 1.19 | CX LogP: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.31 | Np Likeness Score: -1.59 |
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):