ID: ALA3682439
Chembl Id: CHEMBL3682439
PubChem CID: 89967590
Max Phase: Preclinical
Molecular Formula: C26H25N3O7S3
Molecular Weight: 587.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C26H25N3O7S3/c1-16-13-21-22(14-20(16)18-7-9-19(10-8-18)26(31)32)37-25(29-21)23(24(30)28-11-12-39(27,35)36)38(33,34)15-17-5-3-2-4-6-17/h2-10,13-14,23H,11-12,15H2,1H3,(H,28,30)(H,31,32)(H2,27,35,36)
Standard InChI Key: FGYILSKPCFDTDS-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: 587.70 | Molecular Weight (Monoisotopic): 587.0855 | AlogP: 3.03 | #Rotatable Bonds: 10 |
| Polar Surface Area: 173.59 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: ┄ | CX LogP: 2.64 | CX LogD: -0.76 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: -1.17 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
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