| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205558
Max Phase: Preclinical
Molecular Formula: C22H14N4O2
Molecular Weight: 366.38
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(Cn2c(=O)oc3cc(-c4cnc5[nH]ccc5c4)ccc32)c1
Standard InChI: InChI=1S/C22H14N4O2/c23-11-14-2-1-3-15(8-14)13-26-19-5-4-16(10-20(19)28-22(26)27)18-9-17-6-7-24-21(17)25-12-18/h1-10,12H,13H2,(H,24,25)
Standard InChI Key: XJFRGEJFCFNNDY-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: 366.38 | Molecular Weight (Monoisotopic): 366.1117 | AlogP: 4.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.12 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.54 |
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):