ID: ALA5203615
Chembl Id: CHEMBL5203615
Cas Number: 30267-40-4
PubChem CID: 19813714
Max Phase: Preclinical
Molecular Formula: C14H9Cl2NO2
Molecular Weight: 294.14
Associated Items:
Canonical SMILES: O=C1Cc2cc(O)ccc2N1c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C14H9Cl2NO2/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(17)19/h1-6,18H,7H2
Standard InChI Key: RPECVEMYMBMRRZ-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: 294.14 | Molecular Weight (Monoisotopic): 293.0010 | AlogP: 3.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.14 | CX Basic pKa: ┄ | CX LogP: 3.50 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -0.32 |
| 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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