| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5205347
Max Phase: Preclinical
Molecular Formula: C22H17N3O2
Molecular Weight: 355.40
Associated Items:
Representations
Canonical SMILES: CCn1c2ccccc2c2cc(NC(=O)c3noc4ccccc34)ccc21
Standard InChI: InChI=1S/C22H17N3O2/c1-2-25-18-9-5-3-7-15(18)17-13-14(11-12-19(17)25)23-22(26)21-16-8-4-6-10-20(16)27-24-21/h3-13H,2H2,1H3,(H,23,26)
Standard InChI Key: JKEYOHDTZHCNBN-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: 355.40 | Molecular Weight (Monoisotopic): 355.1321 | AlogP: 5.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.74 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.49 |
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):