ID: ALA3677453
Chembl Id: CHEMBL3677453
PubChem CID: 89962138
Max Phase: Preclinical
Molecular Formula: C26H32N4O7S3
Molecular Weight: 608.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1
Standard InChI: InChI=1S/C26H32N4O7S3/c1-17(2)16-39(33,34)23(24(31)28-9-14-40(27,35)36)25-29-21-8-7-20(15-22(21)38-25)18-3-5-19(6-4-18)26(32)30-10-12-37-13-11-30/h3-8,15,17,23H,9-14,16H2,1-2H3,(H,28,31)(H2,27,35,36)
Standard InChI Key: BZDUFMNIWKDDSK-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: 608.76 | Molecular Weight (Monoisotopic): 608.1433 | AlogP: 1.95 | #Rotatable Bonds: 10 |
| 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: 1.07 | CX LogD: 0.80 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: -1.58 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
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