| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985543
Max Phase: Preclinical
Molecular Formula: C24H20N6O
Molecular Weight: 408.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCc1ccccc1)Nc1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1
Standard InChI: InChI=1S/C24H20N6O/c31-22(12-9-16-5-2-1-3-6-16)27-19-8-4-7-17(13-19)23-20-14-18(24-25-15-26-30-24)10-11-21(20)28-29-23/h1-8,10-11,13-15H,9,12H2,(H,27,31)(H,28,29)(H,25,26,30)
Standard InChI Key: IIFMFEINOPYOOW-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: 408.47 | Molecular Weight (Monoisotopic): 408.1699 | AlogP: 4.59 | #Rotatable Bonds: 6 |
| 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: 10.51 | CX Basic pKa: 1.90 | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.54 |
References
| 1. (2002) Indazole derivatives as JNK inhibitors and compositions and methods related thereto, |
Source
Source(1):