| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290093
Max Phase: Preclinical
Molecular Formula: C26H23FN4O3
Molecular Weight: 458.49
Associated Items:
Representations
Canonical SMILES: C[C@]1(NC(=O)c2ccccc2)CO[C@H](c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)OC1
Standard InChI: InChI=1S/C26H23FN4O3/c1-26(31-24(32)19-5-3-2-4-6-19)15-33-25(34-16-26)23-29-21(17-7-9-20(27)10-8-17)22(30-23)18-11-13-28-14-12-18/h2-14,25H,15-16H2,1H3,(H,29,30)(H,31,32)/t25-,26-
Standard InChI Key: LJSMVJCZENREBC-DIVCQZSQSA-N
Associated Targets(Human)
MAP kinase p38 1586 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 458.49 | Molecular Weight (Monoisotopic): 458.1754 | AlogP: 4.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.88 | CX Basic pKa: 4.15 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -0.75 |
References
| 1. Wu YJ, Meanwell NA.. (2021) Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design., 64 (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790] |
Source
Source(1):