ID: ALA5184354
Chembl Id: CHEMBL5184354
PubChem CID: 165412813
Max Phase: Preclinical
Molecular Formula: C16H12N2O3
Molecular Weight: 280.28
Associated Items:
Canonical SMILES: CC(=O)c1ccc(NC(=O)c2noc3ccccc23)cc1
Standard InChI: InChI=1S/C16H12N2O3/c1-10(19)11-6-8-12(9-7-11)17-16(20)15-13-4-2-3-5-14(13)21-18-15/h2-9H,1H3,(H,17,20)
Standard InChI Key: PLIVETCICWRHCP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: | 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: 280.28 | Molecular Weight (Monoisotopic): 280.0848 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.76 | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -1.45 |
| 1. Xue Z, Li H, Xie W, Xu Y, Zhou L, Qu ZB.. (2022) Benzo[d]isoxazole Derivatives as Hypoxia-Inducible Factor (HIF)-1α Inhibitors., 13 (12.0): [PMID:36518694] [10.1021/acsmedchemlett.2c00308] |
Source(1):
