ID: ALA5174696
Chembl Id: CHEMBL5174696
PubChem CID: 168274892
Max Phase: Preclinical
Molecular Formula: C16H12N2O4
Molecular Weight: 296.28
Associated Items:
Canonical SMILES: COC(=O)c1cccc(NC(=O)c2noc3ccccc23)c1
Standard InChI: InChI=1S/C16H12N2O4/c1-21-16(20)10-5-4-6-11(9-10)17-15(19)14-12-7-2-3-8-13(12)22-18-14/h2-9H,1H3,(H,17,19)
Standard InChI Key: HLKUBVHSXXFKOB-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: | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 296.28 | Molecular Weight (Monoisotopic): 296.0797 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.43 | CX Basic pKa: ┄ | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -1.47 |
| 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] |
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