ID: ALA4066240
Chembl Id: CHEMBL4066240
PubChem CID: 54765797
Max Phase: Preclinical
Molecular Formula: C29H23F3N4O2
Molecular Weight: 516.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(Nc2nc3cc(NC(=O)c4ccccc4Nc4cccc(C(F)(F)F)c4)ccc3o2)cc1
Standard InChI: InChI=1S/C29H23F3N4O2/c1-2-18-10-12-20(13-11-18)35-28-36-25-17-22(14-15-26(25)38-28)34-27(37)23-8-3-4-9-24(23)33-21-7-5-6-19(16-21)29(30,31)32/h3-17,33H,2H2,1H3,(H,34,37)(H,35,36)
Standard InChI Key: JMNLCXNDFBKGRR-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: 516.52 | Molecular Weight (Monoisotopic): 516.1773 | AlogP: 8.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 9.11 | CX LogD: 9.11 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.20 | Np Likeness Score: -1.63 |
| 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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