ID: ALA5196669
Chembl Id: CHEMBL5196669
PubChem CID: 168286332
Max Phase: Preclinical
Molecular Formula: C14H10Cl2O4
Molecular Weight: 313.14
Associated Items:
Canonical SMILES: O=C(O)Cc1ccc(O)cc1Oc1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C14H10Cl2O4/c15-10-2-1-3-11(16)14(10)20-12-7-9(17)5-4-8(12)6-13(18)19/h1-5,7,17H,6H2,(H,18,19)
Standard InChI Key: MVLANBGUENPEMS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 313.14 | Molecular Weight (Monoisotopic): 311.9956 | AlogP: 4.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.41 | CX Basic pKa: ┄ | CX LogP: 4.02 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.89 | Np Likeness Score: 0.08 |
| 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] |
Source(1):
