ID: ALA5177962
Chembl Id: CHEMBL5177962
PubChem CID: 168276228
Max Phase: Preclinical
Molecular Formula: C25H21NO4
Molecular Weight: 399.45
Associated Items:
Canonical SMILES: COc1cccc(CN2CCOc3cc(-c4ccc5occc5c4)ccc3C2=O)c1
Standard InChI: InChI=1S/C25H21NO4/c1-28-21-4-2-3-17(13-21)16-26-10-12-30-24-15-19(5-7-22(24)25(26)27)18-6-8-23-20(14-18)9-11-29-23/h2-9,11,13-15H,10,12,16H2,1H3
Standard InChI Key: CPFOJTOXYFCKPY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 399.45 | Molecular Weight (Monoisotopic): 399.1471 | AlogP: 5.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -0.48 |
| 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] |
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