ID: ALA5175277
Chembl Id: CHEMBL5175277
PubChem CID: 141205243
Max Phase: Preclinical
Molecular Formula: C14H11Cl2NO3
Molecular Weight: 312.15
Associated Items:
Canonical SMILES: O=C(O)Cc1ccc(O)cc1Nc1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-7-9(18)5-4-8(12)6-13(19)20/h1-5,7,17-18H,6H2,(H,19,20)
Standard InChI Key: CFUMXZGGBYQFQS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 312.15 | Molecular Weight (Monoisotopic): 311.0116 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.56 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.82 | CX Basic pKa: ┄ | CX LogP: 3.96 | CX LogD: 0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -0.35 |
| 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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