ID: ALA5182248
Chembl Id: CHEMBL5182248
PubChem CID: 168274324
Max Phase: Preclinical
Molecular Formula: C13H9ClN4O2
Molecular Weight: 288.69
Associated Items:
Canonical SMILES: Oc1ccc(Oc2ccccc2Cl)c(-c2nnn[nH]2)c1
Standard InChI: InChI=1S/C13H9ClN4O2/c14-10-3-1-2-4-12(10)20-11-6-5-8(19)7-9(11)13-15-17-18-16-13/h1-7,19H,(H,15,16,17,18)
Standard InChI Key: GVHWWWYNDRLVMD-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: 288.69 | Molecular Weight (Monoisotopic): 288.0414 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.92 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.04 | CX Basic pKa: ┄ | CX LogP: 3.05 | CX LogD: 1.44 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -1.08 |
| 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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