ID: ALA5289027
Chembl Id: CHEMBL5289027
Max Phase: Preclinical
Molecular Formula: C21H17NO4S
Molecular Weight: 379.44
Associated Items:
Canonical SMILES: COc1ccc2c(c1)C=Cc1cc(OC)ccc1C2/C=C1\SC(=O)NC1=O
Standard InChI: InChI=1S/C21H17NO4S/c1-25-14-5-7-16-12(9-14)3-4-13-10-15(26-2)6-8-17(13)18(16)11-19-20(23)22-21(24)27-19/h3-11,18H,1-2H3,(H,22,23,24)/b19-11-
Standard InChI Key: XSRQDJAXRQZHDJ-ODLFYWEKSA-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: 379.44 | Molecular Weight (Monoisotopic): 379.0878 | AlogP: 4.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.63 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.22 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -0.01 |
| 1. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A.. (2020) Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus., 207 [PMID:32871344] [10.1016/j.ejmech.2020.112742] |
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