ID: ALA5192904
Chembl Id: CHEMBL5192904
PubChem CID: 168287000
Max Phase: Preclinical
Molecular Formula: C14H9ClF2O4
Molecular Weight: 314.67
Associated Items:
Canonical SMILES: O=C(O)C(F)(F)c1cc(O)ccc1Oc1ccccc1Cl
Standard InChI: InChI=1S/C14H9ClF2O4/c15-10-3-1-2-4-12(10)21-11-6-5-8(18)7-9(11)14(16,17)13(19)20/h1-7,18H,(H,19,20)
Standard InChI Key: WXTAOSJOJCRNLK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 314.67 | Molecular Weight (Monoisotopic): 314.0157 | AlogP: 4.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.44 | CX Basic pKa: ┄ | CX LogP: 4.18 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -0.31 |
| 1. Tian Y, Shehata MA, Gauger SJ, Ng CKL, Solbak S, Thiesen L, Bruus-Jensen J, Krall J, Bundgaard C, Gibson KM, Wellendorph P, Frølund B.. (2022) Discovery and Optimization of 5-Hydroxy-Diclofenac toward a New Class of Ligands with Nanomolar Affinity for the CaMKIIα Hub Domain., 65 (9.0): [PMID:35500061] [10.1021/acs.jmedchem.1c02177] |
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