ID: ALA4075716
Chembl Id: CHEMBL4075716
PubChem CID: 54765795
Max Phase: Preclinical
Molecular Formula: C25H25N3O5
Molecular Weight: 447.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(Nc2nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3o2)cc1
Standard InChI: InChI=1S/C25H25N3O5/c1-5-15-6-8-17(9-7-15)27-25-28-19-14-18(10-11-20(19)33-25)26-24(29)16-12-21(30-2)23(32-4)22(13-16)31-3/h6-14H,5H2,1-4H3,(H,26,29)(H,27,28)
Standard InChI Key: YPAFQRWXJVUJNK-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 447.49 | Molecular Weight (Monoisotopic): 447.1794 | AlogP: 5.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -1.10 |
| 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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