ID: ALA5175498
Chembl Id: CHEMBL5175498
PubChem CID: 168276515
Max Phase: Preclinical
Molecular Formula: C18H14F3N5O
Molecular Weight: 373.34
Associated Items:
Canonical SMILES: N#CN1CCCC1C(=O)n1ccc2c(-c3cn[nH]c3C(F)(F)F)cccc21
Standard InChI: InChI=1S/C18H14F3N5O/c19-18(20,21)16-13(9-23-24-16)11-3-1-4-14-12(11)6-8-26(14)17(27)15-5-2-7-25(15)10-22/h1,3-4,6,8-9,15H,2,5,7H2,(H,23,24)
Standard InChI Key: SHHFKIWURWHQHE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 373.34 | Molecular Weight (Monoisotopic): 373.1150 | AlogP: 3.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.63 | CX Basic pKa: 1.79 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.09 |
| 1. Hafez N, Modather El-Awadly Z, Arafa RK.. (2022) UCH-L3 structure and function: Insights about a promising drug target., 227 [PMID:34752952] [10.1016/j.ejmech.2021.113970] |
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