ID: ALA5192513
Chembl Id: CHEMBL5192513
PubChem CID: 168289463
Max Phase: Preclinical
Molecular Formula: C16H14O6
Molecular Weight: 302.28
Associated Items:
Canonical SMILES: O=C(O)Cc1ccccc1Oc1ccc(O)cc1CC(=O)O
Standard InChI: InChI=1S/C16H14O6/c17-12-5-6-14(11(7-12)9-16(20)21)22-13-4-2-1-3-10(13)8-15(18)19/h1-7,17H,8-9H2,(H,18,19)(H,20,21)
Standard InChI Key: BMOVVZHVJRTDTD-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: 302.28 | Molecular Weight (Monoisotopic): 302.0790 | AlogP: 2.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.22 | CX Basic pKa: ┄ | CX LogP: 2.45 | CX LogD: -4.22 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: 0.17 |
| 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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