ID: ALA3677547
Chembl Id: CHEMBL3677547
PubChem CID: 89962280
Max Phase: Preclinical
Molecular Formula: C21H24ClN3O6S3
Molecular Weight: 546.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Oc1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1Cl
Standard InChI: InChI=1S/C21H24ClN3O6S3/c1-12(2)31-17-7-5-13(10-15(17)22)14-4-6-16-18(11-14)32-21(25-16)19(33(3,27)28)20(26)24-8-9-34(23,29)30/h4-7,10-12,19H,8-9H2,1-3H3,(H,24,26)(H2,23,29,30)
Standard InChI Key: MKJJVRJIJQCCNF-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: 546.09 | Molecular Weight (Monoisotopic): 545.0516 | AlogP: 2.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 145.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.48 | CX Basic pKa: ┄ | CX LogP: 1.82 | CX LogD: 1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -1.51 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
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