| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4089112
Max Phase: Preclinical
Molecular Formula: C24H23N3O3
Molecular Weight: 401.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1C(=O)Nc1ccc2oc(Nc3ccc(CC)cc3)nc2c1
Standard InChI: InChI=1S/C24H23N3O3/c1-3-16-9-11-17(12-10-16)26-24-27-20-15-18(13-14-22(20)30-24)25-23(28)19-7-5-6-8-21(19)29-4-2/h5-15H,3-4H2,1-2H3,(H,25,28)(H,26,27)
Standard InChI Key: XKCJAMKOOLJWFD-UHFFFAOYSA-N
Associated Targets(Human)
IL6 Tclin Interleukin-6 (43 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 401.47 | Molecular Weight (Monoisotopic): 401.1739 | AlogP: 5.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 5.69 | CX LogD: 5.69 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -1.63 |
References
| 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] |
Source
Source(1):