| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5200231
Max Phase: Preclinical
Molecular Formula: C22H16FN3O3
Molecular Weight: 389.39
Associated Items:
Representations
Canonical SMILES: COc1cc(Cn2c(=O)oc3cc(-c4cnc5[nH]ccc5c4)ccc32)ccc1F
Standard InChI: InChI=1S/C22H16FN3O3/c1-28-19-8-13(2-4-17(19)23)12-26-18-5-3-14(10-20(18)29-22(26)27)16-9-15-6-7-24-21(15)25-11-16/h2-11H,12H2,1H3,(H,24,25)
Standard InChI Key: PNLLZUPDDLALOI-UHFFFAOYSA-N
Associated Targets(Human)
TRAF2- and NCK-interacting kinase 1174 Activities
HCT-116 91556 Activities
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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 |
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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: 389.39 | Molecular Weight (Monoisotopic): 389.1176 | AlogP: 4.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.12 | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.35 |
References
| 1. Luo X, Yang R, Li Y, Zhang L, Yang S, Li L.. (2022) Discovery of benzo[d]oxazol-2(3H)-one derivatives as a new class of TNIK inhibitors for the treatment of colorectal cancer., 67 [PMID:35447345] [10.1016/j.bmcl.2022.128745] |
Source
Source(1):