| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204404
Max Phase: Preclinical
Molecular Formula: C23H18N2O3
Molecular Weight: 370.41
Associated Items:
Representations
Canonical SMILES: COc1cccc(Cn2c(=O)oc3cc(-c4ccc5[nH]ccc5c4)ccc32)c1
Standard InChI: InChI=1S/C23H18N2O3/c1-27-19-4-2-3-15(11-19)14-25-21-8-6-17(13-22(21)28-23(25)26)16-5-7-20-18(12-16)9-10-24-20/h2-13,24H,14H2,1H3
Standard InChI Key: SPYOQANXDWHFOZ-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: 370.41 | Molecular Weight (Monoisotopic): 370.1317 | AlogP: 4.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.05 |
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):