| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985606
Max Phase: Preclinical
Molecular Formula: C25H22N6O
Molecular Weight: 422.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(NC(=O)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1)c1ccccc1
Standard InChI: InChI=1S/C25H22N6O/c1-25(2,19-9-4-3-5-10-19)28-24(32)18-8-6-7-16(13-18)22-20-14-17(23-26-15-27-31-23)11-12-21(20)29-30-22/h3-15H,1-2H3,(H,28,32)(H,29,30)(H,26,27,31)
Standard InChI Key: IOMQNWWKJXZKQT-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: 422.49 | Molecular Weight (Monoisotopic): 422.1855 | AlogP: 4.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.17 | CX Basic pKa: 2.13 | CX LogP: 4.47 | CX LogD: 4.46 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -1.48 |
References
| 1. (2002) Indazole derivatives as JNK inhibitors and compositions and methods related thereto, |
Source
Source(1):