ID: ALA3677488
Chembl Id: CHEMBL3677488
PubChem CID: 91937396
Max Phase: Preclinical
Molecular Formula: C20H21F3N4O6S3
Molecular Weight: 566.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)ccn1
Standard InChI: InChI=1S/C20H21F3N4O6S3/c1-33-16-11-13(4-6-25-16)12-2-3-14-15(10-12)34-19(27-14)17(18(28)26-7-9-36(24,31)32)35(29,30)8-5-20(21,22)23/h2-4,6,10-11,17H,5,7-9H2,1H3,(H,26,28)(H2,24,31,32)
Standard InChI Key: FOWLHBWSZGNJOT-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: 566.61 | Molecular Weight (Monoisotopic): 566.0575 | AlogP: 2.18 | #Rotatable Bonds: 10 |
| Polar Surface Area: 158.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.46 | CX Basic pKa: 2.93 | CX LogP: 1.09 | CX LogD: 0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -1.46 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
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