ID: ALA4075468
Chembl Id: CHEMBL4075468
PubChem CID: 54765634
Max Phase: Preclinical
Molecular Formula: C23H17F4N3O2
Molecular Weight: 443.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(Nc2nc3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)ccc3o2)cc1
Standard InChI: InChI=1S/C23H17F4N3O2/c1-2-13-3-5-17(6-4-13)29-22-30-19-12-18(7-8-20(19)32-22)28-21(31)14-9-15(23(25,26)27)11-16(24)10-14/h3-12H,2H2,1H3,(H,28,31)(H,29,30)
Standard InChI Key: JDWBQVROLBTLAE-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: Small molecule | 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: 443.40 | Molecular Weight (Monoisotopic): 443.1257 | AlogP: 6.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: ┄ | CX LogP: 6.51 | CX LogD: 6.51 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -1.76 |
| 1. Kim D, Won HY, Hwang ES, Kim YK, Choo HP.. (2017) Synthesis of benzoxazole derivatives as interleukin-6 antagonists., 25 (12): [PMID:28442260] [10.1016/j.bmc.2017.03.072] |
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