ID: ALA3677511
Chembl Id: CHEMBL3677511
PubChem CID: 89969742
Max Phase: Preclinical
Molecular Formula: C25H25F5N4O6S3
Molecular Weight: 668.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F
Standard InChI: InChI=1S/C25H25F5N4O6S3/c26-24(27)7-10-34(14-24)23(36)16-3-1-15(2-4-16)17-5-6-18-19(13-17)41-22(33-18)20(21(35)32-9-12-43(31,39)40)42(37,38)11-8-25(28,29)30/h1-6,13,20H,7-12,14H2,(H,32,35)(H2,31,39,40)
Standard InChI Key: QFIMKFHJMGFNHG-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 |
|---|
| Molecular Weight: 668.69 | Molecular Weight (Monoisotopic): 668.0856 | AlogP: 3.26 | #Rotatable Bonds: 10 |
| Polar Surface Area: 156.60 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.46 | CX Basic pKa: ┄ | CX LogP: 1.88 | CX LogD: 1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.31 | Np Likeness Score: -1.32 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source(1):
