ID: ALA3677540
Chembl Id: CHEMBL3677540
PubChem CID: 89962582
Max Phase: Preclinical
Molecular Formula: C24H23N3O6S3
Molecular Weight: 545.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(Oc4ccccc4)c3)cc2s1
Standard InChI: InChI=1S/C24H23N3O6S3/c1-35(29,30)22(23(28)26-12-13-36(25,31)32)24-27-20-11-10-17(15-21(20)34-24)16-6-5-9-19(14-16)33-18-7-3-2-4-8-18/h2-11,14-15,22H,12-13H2,1H3,(H,26,28)(H2,25,31,32)
Standard InChI Key: XXQLUKPZPCZZTM-UHFFFAOYSA-N
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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: Small molecule | 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: 545.66 | Molecular Weight (Monoisotopic): 545.0749 | AlogP: 3.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 145.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.48 | CX Basic pKa: ┄ | CX LogP: 2.10 | CX LogD: 1.83 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.25 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
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