ID: ALA5197796
Chembl Id: CHEMBL5197796
PubChem CID: 168288974
Max Phase: Preclinical
Molecular Formula: C15H9N3O2S
Molecular Weight: 295.32
Associated Items:
Canonical SMILES: O=C(Nc1ccc2scnc2c1)c1noc2ccccc12
Standard InChI: InChI=1S/C15H9N3O2S/c19-15(14-10-3-1-2-4-12(10)20-18-14)17-9-5-6-13-11(7-9)16-8-21-13/h1-8H,(H,17,19)
Standard InChI Key: WBKGICFMSLAEGI-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: 295.32 | Molecular Weight (Monoisotopic): 295.0415 | AlogP: 3.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.51 | CX Basic pKa: 2.24 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: -2.09 |
| 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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