| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201691
Max Phase: Preclinical
Molecular Formula: C21H13FN2O2S
Molecular Weight: 376.41
Associated Items:
Representations
Canonical SMILES: O=c1oc2cc(-c3ccc4scnc4c3)ccc2n1Cc1ccc(F)cc1
Standard InChI: InChI=1S/C21H13FN2O2S/c22-16-5-1-13(2-6-16)11-24-18-7-3-15(10-19(18)26-21(24)25)14-4-8-20-17(9-14)23-12-27-20/h1-10,12H,11H2
Standard InChI Key: AWTPCSOHCZAWCL-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: 376.41 | Molecular Weight (Monoisotopic): 376.0682 | AlogP: 5.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.17 | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -1.68 |
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):