| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5188651
Max Phase: Preclinical
Molecular Formula: C16H15N3O2
Molecular Weight: 281.32
Associated Items:
Representations
Canonical SMILES: CN(C)c1cccc(NC(=O)c2noc3ccccc23)c1
Standard InChI: InChI=1S/C16H15N3O2/c1-19(2)12-7-5-6-11(10-12)17-16(20)15-13-8-3-4-9-14(13)21-18-15/h3-10H,1-2H3,(H,17,20)
Standard InChI Key: WUCPUGOZDXOSSQ-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 |
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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: 281.32 | Molecular Weight (Monoisotopic): 281.1164 | AlogP: 3.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.23 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.85 |
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):