| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5185450
Max Phase: Preclinical
Molecular Formula: C27H26N6O2S
Molecular Weight: 498.61
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4c(C)nc(SC)n4C)ccn3)cc2)c1
Standard InChI: InChI=1S/C27H26N6O2S/c1-5-24(34)31-22-8-6-7-19(15-22)26(35)32-21-11-9-20(10-12-21)30-23-16-18(13-14-28-23)25-17(2)29-27(36-4)33(25)3/h5-16H,1H2,2-4H3,(H,28,30)(H,31,34)(H,32,35)
Standard InChI Key: DPQFXORGMUHXNL-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase 3 3396 Activities
MAP kinase p38 alpha 12866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 498.61 | Molecular Weight (Monoisotopic): 498.1838 | AlogP: 5.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.78 | CX LogP: 4.99 | CX LogD: 4.98 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: -1.35 |
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):