| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191835
Max Phase: Preclinical
Molecular Formula: C14H11ClO4
Molecular Weight: 278.69
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1ccc(O)cc1Oc1ccccc1Cl
Standard InChI: InChI=1S/C14H11ClO4/c15-11-3-1-2-4-12(11)19-13-8-10(16)6-5-9(13)7-14(17)18/h1-6,8,16H,7H2,(H,17,18)
Standard InChI Key: AMHXRNDEHCSZKC-UHFFFAOYSA-N
Associated Targets(Human)
CaM kinase II alpha 1938 Activities
Associated Targets(non-human)
CaM kinase II alpha 109 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 278.69 | Molecular Weight (Monoisotopic): 278.0346 | AlogP: 3.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -0.04 |
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):