| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5199647
Max Phase: Preclinical
Molecular Formula: C23H17F2N3O2
Molecular Weight: 405.40
Associated Items:
Representations
Canonical SMILES: O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1cc(F)ccc1F
Standard InChI: InChI=1S/C23H17F2N3O2/c24-18-2-4-20(25)17(10-18)13-28-7-8-30-21-11-14(1-3-19(21)23(28)29)16-9-15-5-6-26-22(15)27-12-16/h1-6,9-12H,7-8,13H2,(H,26,27)
Standard InChI Key: QDGVJYDWVKUQTH-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 405.40 | Molecular Weight (Monoisotopic): 405.1289 | AlogP: 4.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.10 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.17 |
References
| 1. Li Y, Zhang L, Yang R, Qiao Z, Wu M, Huang C, Tian C, Luo X, Yang W, Zhang Y, Li L, Yang S.. (2022) Discovery of 3,4-Dihydrobenzo[f][1,4]oxazepin-5(2H)-one Derivatives as a New Class of Selective TNIK Inhibitors and Evaluation of Their Anti-Colorectal Cancer Effects., 65 (3.0): [PMID:34985886] [10.1021/acs.jmedchem.1c00672] |
Source
Source(1):