ID: ALA4099527
Chembl Id: CHEMBL4099527
PubChem CID: 54765794
Max Phase: Preclinical
Molecular Formula: C24H23N3O4
Molecular Weight: 417.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(Nc2nc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3o2)cc1
Standard InChI: InChI=1S/C24H23N3O4/c1-4-15-5-8-17(9-6-15)26-24-27-19-14-18(10-12-20(19)31-24)25-23(28)16-7-11-21(29-2)22(13-16)30-3/h5-14H,4H2,1-3H3,(H,25,28)(H,26,27)
Standard InChI Key: VOOLDZMGPNPSMY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 417.47 | Molecular Weight (Monoisotopic): 417.1689 | AlogP: 5.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.29 |
| 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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