ID: ALA5186212
Chembl Id: CHEMBL5186212
PubChem CID: 168281449
Max Phase: Preclinical
Molecular Formula: C21H21FN2O6S
Molecular Weight: 448.47
Associated Items:
Canonical SMILES: Cc1c(CCOCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
Standard InChI: InChI=1S/C21H21FN2O6S/c1-15-17(11-12-29-14-30-24(25)26)13-21(23(15)19-7-5-18(22)6-8-19)16-3-9-20(10-4-16)31(2,27)28/h3-10,13H,11-12,14H2,1-2H3
Standard InChI Key: QGFFHLIIWDKKGW-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 448.47 | Molecular Weight (Monoisotopic): 448.1104 | AlogP: 3.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 100.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: -1.29 |
| 1. Consalvi S, Poce G, Ghelardini C, Di Cesare Mannelli L, Patrignani P, Bruno A, Anzini M, Calderone V, Martelli A, Testai L, Giordani A, Biava M.. (2021) Therapeutic potential for coxibs-nitric oxide releasing hybrids in cystic fibrosis., 210 [PMID:33168231] [10.1016/j.ejmech.2020.112983] |
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