| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5207296
Max Phase: Preclinical
Molecular Formula: C25H23N3O3
Molecular Weight: 413.48
Associated Items:
Representations
Canonical SMILES: COc1cccc(CN2CCOc3cc(-c4cnc5c(ccn5C)c4)ccc3C2=O)c1
Standard InChI: InChI=1S/C25H23N3O3/c1-27-9-8-19-13-20(15-26-24(19)27)18-6-7-22-23(14-18)31-11-10-28(25(22)29)16-17-4-3-5-21(12-17)30-2/h3-9,12-15H,10-11,16H2,1-2H3
Standard InChI Key: BYMGRJJXZMXSAJ-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: 413.48 | Molecular Weight (Monoisotopic): 413.1739 | AlogP: 4.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.47 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -0.95 |
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):