ID: ALA3682497
Chembl Id: CHEMBL3682497
PubChem CID: 89967625
Max Phase: Preclinical
Molecular Formula: C17H16F2N4O5S3
Molecular Weight: 490.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3F)ccc2s1
Standard InChI: InChI=1S/C17H16F2N4O5S3/c1-30(25,26)14(16(24)21-6-7-31(20,27)28)17-22-11-8-9(2-4-12(11)29-17)10-3-5-13(18)23-15(10)19/h2-5,8,14H,6-7H2,1H3,(H,21,24)(H2,20,27,28)
Standard InChI Key: MMYFRROLZXKIBG-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: 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: 490.54 | Molecular Weight (Monoisotopic): 490.0251 | AlogP: 1.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 149.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.48 | CX Basic pKa: ┄ | CX LogP: 0.45 | CX LogD: 0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.39 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source(1):
