| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647234
Max Phase: Preclinical
Molecular Formula: C21H17F3N4O2
Molecular Weight: 414.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)(F)F)ccc34)cc12
Standard InChI: InChI=1S/C21H17F3N4O2/c1-2-19(29)25-8-9-30-18-5-3-4-15-14(18)11-17(26-15)20-13-7-6-12(21(22,23)24)10-16(13)27-28-20/h2-7,10-11,26H,1,8-9H2,(H,25,29)(H,27,28)
Standard InChI Key: DIFVCCVZXOTBCK-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase ITK/TSK 3699 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 414.39 | Molecular Weight (Monoisotopic): 414.1304 | AlogP: 4.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 1.52 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -0.99 |
References
| 1. Wang X, Xue G, Pan Z.. (2020) Design, synthesis and structure-activity relationship of indolylindazoles as potent and selective covalent inhibitors of interleukin-2 inducible T-cell kinase (ITK)., 187 [PMID:31830635] [10.1016/j.ejmech.2019.111918] |
Source
Source(1):