| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3894792
Max Phase: Preclinical
Molecular Formula: C26H25N5OS
Molecular Weight: 455.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC(c1ccnc(OC(CN2CCCCC2)c2ccccc2)n1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C26H25N5OS/c27-17-20(25-29-22-11-5-6-12-24(22)33-25)21-13-14-28-26(30-21)32-23(19-9-3-1-4-10-19)18-31-15-7-2-8-16-31/h1,3-6,9-14,20,23H,2,7-8,15-16,18H2
Standard InChI Key: WOADMXRMAGAQHC-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase, JNK 688 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: 455.59 | Molecular Weight (Monoisotopic): 455.1780 | AlogP: 5.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 8.48 | CX LogP: 5.22 | CX LogD: 4.33 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -1.20 |
References
| 1. (2003) Benzazole derivatives and their use as jnk modulators, |
Source
Source(1):