ID: ALA4749237
Chembl Id: CHEMBL4749237
PubChem CID: 162652362
Max Phase: Preclinical
Molecular Formula: C18H16BrNO4
Molecular Weight: 390.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(OC)c(-c2cc(-c3ccc(Br)cc3)on2)c(OC)c1
Standard InChI: InChI=1S/C18H16BrNO4/c1-21-13-8-16(22-2)18(17(9-13)23-3)14-10-15(24-20-14)11-4-6-12(19)7-5-11/h4-10H,1-3H3
Standard InChI Key: KWTBSVKJHIPXEP-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: Unknown | 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: 390.23 | Molecular Weight (Monoisotopic): 389.0263 | AlogP: 4.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -0.58 |
| 1. Aktaş DA,Akinalp G,Sanli F,Yucel MA,Gambacorta N,Nicolotti O,Karatas OF,Algul O,Burmaoglu S. (2020) Design, synthesis and biological evaluation of 3,5-diaryl isoxazole derivatives as potential anticancer agents., 30 (19): [PMID:32750679] [10.1016/j.bmcl.2020.127427] |
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