ID: ALA5181959
Chembl Id: CHEMBL5181959
PubChem CID: 168273444
Max Phase: Preclinical
Molecular Formula: C15H11ClN2O4
Molecular Weight: 318.72
Associated Items:
Canonical SMILES: O=c1[nH]c(Cc2cc(O)ccc2Oc2ccccc2Cl)no1
Standard InChI: InChI=1S/C15H11ClN2O4/c16-11-3-1-2-4-13(11)21-12-6-5-10(19)7-9(12)8-14-17-15(20)22-18-14/h1-7,19H,8H2,(H,17,18,20)
Standard InChI Key: FTXROWZKXDEZKT-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: 318.72 | Molecular Weight (Monoisotopic): 318.0407 | AlogP: 3.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.35 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.15 | CX Basic pKa: ┄ | CX LogP: 3.44 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.63 |
| 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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