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ID: ALA5206353
Max Phase: Preclinical
Molecular Formula: C22H14F3N3O3
Molecular Weight: 425.37
Associated Items:
Representations
Canonical SMILES: O=c1oc2cc(-c3cnc4[nH]ccc4c3)ccc2n1Cc1cccc(OC(F)(F)F)c1
Standard InChI: InChI=1S/C22H14F3N3O3/c23-22(24,25)31-17-3-1-2-13(8-17)12-28-18-5-4-14(10-19(18)30-21(28)29)16-9-15-6-7-26-20(15)27-11-16/h1-11H,12H2,(H,26,27)
Standard InChI Key: HMZHDKUHAWNPGJ-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 425.37 | Molecular Weight (Monoisotopic): 425.0987 | AlogP: 5.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.12 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.31 |
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):