| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197180
Max Phase: Preclinical
Molecular Formula: C22H14FN3O3
Molecular Weight: 387.37
Associated Items:
Representations
Canonical SMILES: O=c1cnc2cc(-c3ccc4c(c3)oc(=O)n4Cc3ccc(F)cc3)ccc2[nH]1
Standard InChI: InChI=1S/C22H14FN3O3/c23-16-5-1-13(2-6-16)12-26-19-8-4-15(10-20(19)29-22(26)28)14-3-7-17-18(9-14)24-11-21(27)25-17/h1-11H,12H2,(H,25,27)
Standard InChI Key: XNWSZQFBLAFFKD-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: 387.37 | Molecular Weight (Monoisotopic): 387.1019 | AlogP: 3.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.68 | CX Basic pKa: 0.82 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.42 |
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):