| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986111
Max Phase: Preclinical
Molecular Formula: C12H8N6S
Molecular Weight: 268.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(-c2n[nH]c3ccc(-c4nnn[nH]4)cc23)cs1
Standard InChI: InChI=1S/C12H8N6S/c1-2-10-9(5-7(1)12-15-17-18-16-12)11(14-13-10)8-3-4-19-6-8/h1-6H,(H,13,14)(H,15,16,17,18)
Standard InChI Key: BAWACFRRXKKDPX-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: 268.31 | Molecular Weight (Monoisotopic): 268.0531 | AlogP: 2.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.14 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: 1.52 | CX LogP: 2.39 | CX LogD: 0.79 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: -2.40 |
References
| 1. (2002) Indazole derivatives as JNK inhibitors and compositions and methods related thereto, |
Source
Source(1):