ID: ALA4068283
Chembl Id: CHEMBL4068283
PubChem CID: 54768028
Max Phase: Preclinical
Molecular Formula: C15H15N3O
Molecular Weight: 253.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(Nc2nc3cc(N)ccc3o2)cc1
Standard InChI: InChI=1S/C15H15N3O/c1-2-10-3-6-12(7-4-10)17-15-18-13-9-11(16)5-8-14(13)19-15/h3-9H,2,16H2,1H3,(H,17,18)
Standard InChI Key: HMUSVHZYELITJL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 253.31 | Molecular Weight (Monoisotopic): 253.1215 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.48 | CX Basic pKa: 2.81 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: -1.31 |
| 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] |
| 2. Kaur S, Bansal Y, Kumar R, Bansal G.. (2020) A panoramic review of IL-6: Structure, pathophysiological roles and inhibitors., 28 (5): [PMID:31992476] [10.1016/j.bmc.2020.115327] |
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