ID: ALA5206854
Chembl Id: CHEMBL5206854
PubChem CID: 168294611
Max Phase: Preclinical
Molecular Formula: C14H10ClNO6
Molecular Weight: 323.69
Associated Items:
Canonical SMILES: O=C(O)Cc1cc(O)ccc1Oc1ccc([N+](=O)[O-])cc1Cl
Standard InChI: InChI=1S/C14H10ClNO6/c15-11-7-9(16(20)21)1-3-13(11)22-12-4-2-10(17)5-8(12)6-14(18)19/h1-5,7,17H,6H2,(H,18,19)
Standard InChI Key: WXWANILYYVBEAY-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: 323.69 | Molecular Weight (Monoisotopic): 323.0197 | AlogP: 3.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.90 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.02 | CX Basic pKa: ┄ | CX LogP: 3.35 | CX LogD: -0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: -0.53 |
| 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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