| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983999
Max Phase: Preclinical
Molecular Formula: C16H15FN4O
Molecular Weight: 298.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCNC(=O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1
Standard InChI: InChI=1S/C16H15FN4O/c17-12-4-1-10(2-5-12)15-13-9-11(16(22)19-8-7-18)3-6-14(13)20-21-15/h1-6,9H,7-8,18H2,(H,19,22)(H,20,21)
Standard InChI Key: RVQRMCFFWQBUNF-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: 298.32 | Molecular Weight (Monoisotopic): 298.1230 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.80 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: 9.16 | CX LogP: 1.75 | CX LogD: 0.00 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -1.51 |
References
| 1. (2002) Indazole derivatives as JNK inhibitors and compositions and methods related thereto, |
Source
Source(1):