| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3984064
Max Phase: Preclinical
Molecular Formula: C18H15N5O
Molecular Weight: 317.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/c2n[nH]c3ccc(-c4nc[nH]n4)cc23)cc1
Standard InChI: InChI=1S/C18H15N5O/c1-24-14-6-2-12(3-7-14)4-8-16-15-10-13(18-19-11-20-23-18)5-9-17(15)22-21-16/h2-11H,1H3,(H,21,22)(H,19,20,23)/b8-4+
Standard InChI Key: YJJRBPBFXHASCP-XBXARRHUSA-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: 317.35 | Molecular Weight (Monoisotopic): 317.1277 | AlogP: 3.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.51 | CX Basic pKa: 2.00 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -0.90 |
References
| 1. (2002) Indazole derivatives as JNK inhibitors and compositions and methods related thereto, |
Source
Source(1):