ID: ALA3677642
Chembl Id: CHEMBL3677642
PubChem CID: 89962217
Max Phase: Preclinical
Molecular Formula: C22H29N5O6S3
Molecular Weight: 555.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CCC4CCOCC4)c3)cc2s1
Standard InChI: InChI=1S/C22H29N5O6S3/c1-35(29,30)20(21(28)24-7-11-36(23,31)32)22-26-18-3-2-16(12-19(18)34-22)17-13-25-27(14-17)8-4-15-5-9-33-10-6-15/h2-3,12-15,20H,4-11H2,1H3,(H,24,28)(H2,23,31,32)
Standard InChI Key: CSUGNJQCVPWCCN-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: 555.70 | Molecular Weight (Monoisotopic): 555.1280 | AlogP: 1.47 | #Rotatable Bonds: 10 |
| Polar Surface Area: 163.34 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.48 | CX Basic pKa: 1.77 | CX LogP: -0.19 | CX LogD: -0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -1.64 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
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