ID: ALA5190853
Chembl Id: CHEMBL5190853
PubChem CID: 168283652
Max Phase: Preclinical
Molecular Formula: C18H14N2O3
Molecular Weight: 306.32
Associated Items:
Canonical SMILES: O=C1CCCc2cc(NC(=O)c3noc4ccccc34)ccc21
Standard InChI: InChI=1S/C18H14N2O3/c21-15-6-3-4-11-10-12(8-9-13(11)15)19-18(22)17-14-5-1-2-7-16(14)23-20-17/h1-2,5,7-10H,3-4,6H2,(H,19,22)
Standard InChI Key: YAKYEYDLXOOGLI-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: 306.32 | Molecular Weight (Monoisotopic): 306.1004 | AlogP: 3.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.72 | CX Basic pKa: ┄ | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -1.23 |
| 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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