| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA389107
Max Phase: Preclinical
Molecular Formula: C32H33N5O2
Molecular Weight: 519.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCCC(C(=O)N2CCCCC2)C1
Standard InChI: InChI=1S/C32H33N5O2/c38-31(36-18-8-3-9-19-36)25-15-10-20-37(22-25)32(39)33-26-16-17-27-28(21-26)35-30(24-13-6-2-7-14-24)29(34-27)23-11-4-1-5-12-23/h1-2,4-7,11-14,16-17,21,25H,3,8-10,15,18-20,22H2,(H,33,39)
Standard InChI Key: LNCQHPBMIVTJJH-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: 519.65 | Molecular Weight (Monoisotopic): 519.2634 | AlogP: 6.22 | #Rotatable Bonds: 4 |
| 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: 1.14 | CX LogP: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.35 | Np Likeness Score: -1.32 |
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):