| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA230093
Max Phase: Preclinical
Molecular Formula: C34H37N5O2
Molecular Weight: 547.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc3ccc(NC(=O)N4CCCC(C(=O)NC5CCCC5)C4)cc3nc2-c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C34H37N5O2/c1-22-9-13-24(14-10-22)31-32(25-15-11-23(2)12-16-25)38-30-20-28(17-18-29(30)37-31)36-34(41)39-19-5-6-26(21-39)33(40)35-27-7-3-4-8-27/h9-18,20,26-27H,3-8,19,21H2,1-2H3,(H,35,40)(H,36,41)
Standard InChI Key: TULZJWBTMPBKNM-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: 547.70 | Molecular Weight (Monoisotopic): 547.2947 | AlogP: 6.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.09 | CX Basic pKa: 1.21 | CX LogP: 6.74 | CX LogD: 6.74 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.29 | Np Likeness Score: -1.40 |
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):