ID: ALA5190864
Chembl Id: CHEMBL5190864
PubChem CID: 168280810
Max Phase: Preclinical
Molecular Formula: C22H21N3O4
Molecular Weight: 391.43
Associated Items:
Canonical SMILES: COc1cccc(CN2CCOc3cc(-c4cnc(OC)nc4)ccc3C2=O)c1
Standard InChI: InChI=1S/C22H21N3O4/c1-27-18-5-3-4-15(10-18)14-25-8-9-29-20-11-16(6-7-19(20)21(25)26)17-12-23-22(28-2)24-13-17/h3-7,10-13H,8-9,14H2,1-2H3
Standard InChI Key: JOJYVTSENWFMFQ-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: 391.43 | Molecular Weight (Monoisotopic): 391.1532 | AlogP: 3.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.51 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -0.96 |
| 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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