| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183304
Max Phase: Preclinical
Molecular Formula: C22H21ClN2O2S
Molecular Weight: 412.94
Associated Items:
Representations
Canonical SMILES: O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)NC1CCCC1
Standard InChI: InChI=1S/C22H21ClN2O2S/c23-15-10-11-18-17(12-15)20(14-6-2-1-3-7-14)21(22(27)25-18)28-13-19(26)24-16-8-4-5-9-16/h1-3,6-7,10-12,16H,4-5,8-9,13H2,(H,24,26)(H,25,27)
Standard InChI Key: VRXUFERDKQBCLY-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase 3 3396 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 412.94 | Molecular Weight (Monoisotopic): 412.1012 | AlogP: 5.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.70 | CX Basic pKa: | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.21 |
References
| 1. Zhu Y, Shuai W, Zhao M, Pan X, Pei J, Wu Y, Bu F, Wang A, Ouyang L, Wang G.. (2022) Unraveling the Design and Discovery of c-Jun N-Terminal Kinase Inhibitors and Their Therapeutic Potential in Human Diseases., 65 (5.0): [PMID:35200035] [10.1021/acs.jmedchem.1c01947] |
Source
Source(1):