| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190371
Max Phase: Preclinical
Molecular Formula: C15H12ClN3O3
Molecular Weight: 317.73
Associated Items:
Representations
Canonical SMILES: O=c1[nH]nc(Cc2cc(O)ccc2Oc2ccccc2Cl)[nH]1
Standard InChI: InChI=1S/C15H12ClN3O3/c16-11-3-1-2-4-13(11)22-12-6-5-10(20)7-9(12)8-14-17-15(21)19-18-14/h1-7,20H,8H2,(H2,17,18,19,21)
Standard InChI Key: QVRVHZSFYTXTOU-UHFFFAOYSA-N
Associated Targets(non-human)
CaM kinase II alpha 109 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 317.73 | Molecular Weight (Monoisotopic): 317.0567 | AlogP: 2.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.69 | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.65 |
References
| 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] |
Source
Source(1):