ID: ALA3677616
Chembl Id: CHEMBL3677616
PubChem CID: 89967556
Max Phase: Preclinical
Molecular Formula: C25H29F3N4O7S3
Molecular Weight: 650.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCN(C)C(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1
Standard InChI: InChI=1S/C25H29F3N4O7S3/c1-32(11-12-39-2)24(34)17-5-3-16(4-6-17)18-7-8-19-20(15-18)40-23(31-19)21(22(33)30-10-14-42(29,37)38)41(35,36)13-9-25(26,27)28/h3-8,15,21H,9-14H2,1-2H3,(H,30,33)(H2,29,37,38)
Standard InChI Key: BEDQKCSBPPCGBZ-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: 650.72 | Molecular Weight (Monoisotopic): 650.1150 | AlogP: 2.49 | #Rotatable Bonds: 13 |
| Polar Surface Area: 165.83 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.46 | CX Basic pKa: ┄ | CX LogP: 1.03 | CX LogD: 0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.28 | Np Likeness Score: -1.55 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
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