| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268786
Max Phase: Preclinical
Molecular Formula: C24H26FN5O4
Molecular Weight: 467.50
Associated Items:
Representations
Canonical SMILES: C[C@]1(NC(=O)N2CCOCC2)CO[C@H](c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)OC1
Standard InChI: InChI=1S/C24H26FN5O4/c1-24(29-23(31)30-10-12-32-13-11-30)14-33-22(34-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28)(H,29,31)/t22-,24-
Standard InChI Key: VDGCALOJSXKVNQ-HCGLCNNCSA-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: 467.50 | Molecular Weight (Monoisotopic): 467.1969 | AlogP: 3.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.88 | CX Basic pKa: 4.15 | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.61 | Np Likeness Score: -1.03 |
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):