| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5186754
Max Phase: Preclinical
Molecular Formula: C20H14N2O2
Molecular Weight: 314.34
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(-c2ccccc2)c1)c1noc2ccccc12
Standard InChI: InChI=1S/C20H14N2O2/c23-20(19-17-11-4-5-12-18(17)24-22-19)21-16-10-6-9-15(13-16)14-7-2-1-3-8-14/h1-13H,(H,21,23)
Standard InChI Key: ZVPVVCXXMTVOMH-UHFFFAOYSA-N
Associated Targets(Human)
Hypoxia-inducible factor 1 alpha 6027 Activities
HEK-293T 167025 Activities
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Molecule Features
| 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 |
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: 314.34 | Molecular Weight (Monoisotopic): 314.1055 | AlogP: 4.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.92 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -1.39 |
References
| 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
Source(1):