| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5205321
Max Phase: Preclinical
Molecular Formula: C22H17N3O3
Molecular Weight: 371.40
Associated Items:
Representations
Canonical SMILES: COc1cccc(N2COc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
Standard InChI: InChI=1S/C22H17N3O3/c1-27-18-4-2-3-17(11-18)25-13-28-20-10-14(5-6-19(20)22(25)26)16-9-15-7-8-23-21(15)24-12-16/h2-12H,13H2,1H3,(H,23,24)
Standard InChI Key: OHOJNRNIIAYASI-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: 371.40 | Molecular Weight (Monoisotopic): 371.1270 | AlogP: 4.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.10 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -0.77 |
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):