| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199823
Max Phase: Preclinical
Molecular Formula: C20H13FN4O2
Molecular Weight: 360.35
Associated Items:
Representations
Canonical SMILES: O=c1oc2cc(-c3ccc4ncnn4c3)ccc2n1Cc1ccc(F)cc1
Standard InChI: InChI=1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)10-24-17-7-3-14(9-18(17)27-20(24)26)15-4-8-19-22-12-23-25(19)11-15/h1-9,11-12H,10H2
Standard InChI Key: DYENPVXXXRSUPX-UHFFFAOYSA-N
Associated Targets(Human)
TRAF2- and NCK-interacting kinase 1174 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: 360.35 | Molecular Weight (Monoisotopic): 360.1023 | AlogP: 3.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.56 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.78 |
References
| 1. Luo X, Yang R, Li Y, Zhang L, Yang S, Li L.. (2022) Discovery of benzo[d]oxazol-2(3H)-one derivatives as a new class of TNIK inhibitors for the treatment of colorectal cancer., 67 [PMID:35447345] [10.1016/j.bmcl.2022.128745] |
Source
Source(1):