| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208862
Max Phase: Preclinical
Molecular Formula: C20H14FN5O2
Molecular Weight: 375.36
Associated Items:
Representations
Canonical SMILES: Nc1ncnn2c(-c3ccc4c(c3)oc(=O)n4Cc3ccc(F)cc3)ccc12
Standard InChI: InChI=1S/C20H14FN5O2/c21-14-4-1-12(2-5-14)10-25-16-6-3-13(9-18(16)28-20(25)27)15-7-8-17-19(22)23-11-24-26(15)17/h1-9,11H,10H2,(H2,22,23,24)
Standard InChI Key: GZMYYVJBYRJKNN-UHFFFAOYSA-N
Associated Targets(Human)
TRAF2- and NCK-interacting kinase 1174 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 375.36 | Molecular Weight (Monoisotopic): 375.1132 | AlogP: 3.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.80 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.56 |
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):