ID: ALA3677525
Chembl Id: CHEMBL3677525
PubChem CID: 89962097
Max Phase: Preclinical
Molecular Formula: C17H18N4O6S3
Molecular Weight: 470.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(O)c3)cc2s1
Standard InChI: InChI=1S/C17H18N4O6S3/c1-29(24,25)15(16(23)20-6-7-30(18,26)27)17-21-12-3-2-10(8-13(12)28-17)11-4-5-19-14(22)9-11/h2-5,8-9,15H,6-7H2,1H3,(H,19,22)(H,20,23)(H2,18,26,27)
Standard InChI Key: TXOMORNBTCZKQA-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 |
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| Molecular Weight: 470.55 | Molecular Weight (Monoisotopic): 470.0388 | AlogP: 0.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 169.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.48 | CX Basic pKa: 2.39 | CX LogP: -0.33 | CX LogD: -0.59 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.30 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source(1):
