| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197043
Max Phase: Preclinical
Molecular Formula: C23H18FN3O2
Molecular Weight: 387.41
Associated Items:
Representations
Canonical SMILES: O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccccc1F
Standard InChI: InChI=1S/C23H18FN3O2/c24-20-4-2-1-3-17(20)14-27-9-10-29-21-12-15(5-6-19(21)23(27)28)18-11-16-7-8-25-22(16)26-13-18/h1-8,11-13H,9-10,14H2,(H,25,26)
Standard InChI Key: HCMGZHCRNKMDFK-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 |
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Properties
| Molecular Weight: 387.41 | Molecular Weight (Monoisotopic): 387.1383 | AlogP: 4.40 | #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: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.05 |
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):