| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5188998
Max Phase: Preclinical
Molecular Formula: C13H9N3O2
Molecular Weight: 239.23
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccncc1)c1noc2ccccc12
Standard InChI: InChI=1S/C13H9N3O2/c17-13(15-9-5-7-14-8-6-9)12-10-3-1-2-4-11(10)18-16-12/h1-8H,(H,14,15,17)
Standard InChI Key: OLDOAIHQBYYJCF-UHFFFAOYSA-N
Associated Targets(Human)
Hypoxia-inducible factor 1 alpha 6027 Activities
HEK-293T 167025 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 239.23 | Molecular Weight (Monoisotopic): 239.0695 | AlogP: 2.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 5.56 | CX LogP: 1.62 | CX LogD: 1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -1.74 |
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):