| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4091259
Max Phase: Preclinical
Molecular Formula: C29H33N3O2
Molecular Weight: 455.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCc1ccc(C(=O)Nc2ccc3oc(Nc4ccc(CC)cc4)nc3c2)cc1
Standard InChI: InChI=1S/C29H33N3O2/c1-3-5-6-7-8-9-22-10-14-23(15-11-22)28(33)30-25-18-19-27-26(20-25)32-29(34-27)31-24-16-12-21(4-2)13-17-24/h10-20H,3-9H2,1-2H3,(H,30,33)(H,31,32)
Standard InChI Key: NTOXITXDHGVLGZ-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: 455.60 | Molecular Weight (Monoisotopic): 455.2573 | AlogP: 7.90 | #Rotatable Bonds: 11 |
| 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: 8.67 | CX LogD: 8.67 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -1.04 |
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):