| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3984032
Max Phase: Preclinical
Molecular Formula: C20H15FN4O
Molecular Weight: 346.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cccc(NC(=O)c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)c1
Standard InChI: InChI=1S/C20H15FN4O/c21-14-7-4-12(5-8-14)19-17-10-13(6-9-18(17)24-25-19)20(26)23-16-3-1-2-15(22)11-16/h1-11H,22H2,(H,23,26)(H,24,25)
Standard InChI Key: XEQQPVSABZNGOH-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: 346.37 | Molecular Weight (Monoisotopic): 346.1230 | AlogP: 4.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.44 | CX Basic pKa: 3.90 | CX LogP: 3.74 | CX LogD: 3.73 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.69 |
References
| 1. (2002) Indazole derivatives as JNK inhibitors and compositions and methods related thereto, |
Source
Source(1):