ID: ALA5203892
Chembl Id: CHEMBL5203892
PubChem CID: 168293475
Max Phase: Preclinical
Molecular Formula: C14H10FN3O
Molecular Weight: 255.25
Associated Items:
Canonical SMILES: Cc1ccc(-c2noc(-c3ccc(F)cc3)n2)cn1
Standard InChI: InChI=1S/C14H10FN3O/c1-9-2-3-11(8-16-9)13-17-14(19-18-13)10-4-6-12(15)7-5-10/h2-8H,1H3
Standard InChI Key: GNTLSEZMQBTHJC-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: 255.25 | Molecular Weight (Monoisotopic): 255.0808 | AlogP: 3.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.43 | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: -2.09 |
| 1. Dai Z, An LY, Chen XY, Yang F, Zhao N, Li CC, Ren R, Li BY, Tao WY, Li P, Jiang C, Yan F, Jiang ZY, You QD, Di B, Xu LL.. (2022) Target Fishing Reveals a Novel Mechanism of 1,2,4-Oxadiazole Derivatives Targeting Rpn6, a Subunit of 26S Proteasome., 65 (6.0): [PMID:35253427] [10.1021/acs.jmedchem.1c02210] |
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