ID: ALA5181640
Chembl Id: CHEMBL5181640
PubChem CID: 168272861
Max Phase: Preclinical
Molecular Formula: C14H12ClNO3
Molecular Weight: 277.71
Associated Items:
Canonical SMILES: NC(=O)Cc1cc(O)ccc1Oc1ccccc1Cl
Standard InChI: InChI=1S/C14H12ClNO3/c15-11-3-1-2-4-13(11)19-12-6-5-10(17)7-9(12)8-14(16)18/h1-7,17H,8H2,(H2,16,18)
Standard InChI Key: BNDYJZFMNUWZRJ-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: 277.71 | Molecular Weight (Monoisotopic): 277.0506 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.59 | CX Basic pKa: ┄ | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -0.40 |
| 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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