| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA230576
Max Phase: Preclinical
Molecular Formula: C29H33N5O4
Molecular Weight: 515.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
Standard InChI: InChI=1S/C29H33N5O4/c1-3-13-33(14-4-2)28(35)20-8-5-15-34(19-20)29(36)30-21-11-12-22-23(18-21)32-27(25-10-7-17-38-25)26(31-22)24-9-6-16-37-24/h6-7,9-12,16-18,20H,3-5,8,13-15,19H2,1-2H3,(H,30,36)
Standard InChI Key: LUQQUTZZGGSLLU-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: 515.61 | Molecular Weight (Monoisotopic): 515.2533 | AlogP: 6.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.08 | CX Basic pKa: | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.66 |
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):