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ID: ALA4081512
Max Phase: Preclinical
Molecular Formula: C26H27N3O2
Molecular Weight: 413.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(Nc2nc3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc3o2)cc1
Standard InChI: InChI=1S/C26H27N3O2/c1-5-17-6-12-20(13-7-17)28-25-29-22-16-21(14-15-23(22)31-25)27-24(30)18-8-10-19(11-9-18)26(2,3)4/h6-16H,5H2,1-4H3,(H,27,30)(H,28,29)
Standard InChI Key: WBJJAJMGYLQGHH-UHFFFAOYSA-N
Associated Targets(Human)
IL6 Tclin Interleukin-6 (43 Activities)
HepG2 (196354 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 413.52 | Molecular Weight (Monoisotopic): 413.2103 | AlogP: 6.68 | #Rotatable Bonds: 5 |
| 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: 7.04 | CX LogD: 7.04 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.50 |
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):