| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3984787
Max Phase: Preclinical
Molecular Formula: C19H18N4O3
Molecular Weight: 350.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc2[nH]nc(-c3cccc(NC(=O)C4CCOC4)c3)c2c1
Standard InChI: InChI=1S/C19H18N4O3/c20-18(24)12-4-5-16-15(9-12)17(23-22-16)11-2-1-3-14(8-11)21-19(25)13-6-7-26-10-13/h1-5,8-9,13H,6-7,10H2,(H2,20,24)(H,21,25)(H,22,23)
Standard InChI Key: GSUPEXAFFPLELX-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase 2 4655 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: 350.38 | Molecular Weight (Monoisotopic): 350.1379 | AlogP: 2.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 1.49 | CX LogP: 1.55 | CX LogD: 1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -1.46 |
References
| 1. (2002) Indazole derivatives as JNK inhibitors and compositions and methods related thereto, |
Source
Source(1):