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ID: ALA5208784
Max Phase: Preclinical
Molecular Formula: C19H14FN3O2
Molecular Weight: 335.34
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2ccc3c(c2)oc(=O)n3Cc2ccc(F)cc2)cn1
Standard InChI: InChI=1S/C19H14FN3O2/c20-15-5-1-12(2-6-15)11-23-16-7-3-13(9-17(16)25-19(23)24)14-4-8-18(21)22-10-14/h1-10H,11H2,(H2,21,22)
Standard InChI Key: TVXWKIQKRWPEKC-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: 335.34 | Molecular Weight (Monoisotopic): 335.1070 | AlogP: 3.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.32 | CX LogP: 3.26 | CX LogD: 3.22 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.11 |
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):