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ID: ALA3682496
Max Phase: Preclinical
Molecular Formula: C16H19N5O5S3
Molecular Weight: 457.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nccc1-c1ccc2sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc2c1
Standard InChI: InChI=1S/C16H19N5O5S3/c1-21-12(5-6-19-21)10-3-4-13-11(9-10)20-16(27-13)14(28(2,23)24)15(22)18-7-8-29(17,25)26/h3-6,9,14H,7-8H2,1-2H3,(H,18,22)(H2,17,25,26)
Standard InChI Key: XGWJWHGABKQDFY-UHFFFAOYSA-N
Associated Targets(Human)
Hepatic lipase 436 Activities
Endothelial lipase 1021 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 457.56 | Molecular Weight (Monoisotopic): 457.0548 | AlogP: 0.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 154.11 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.48 | CX Basic pKa: 2.11 | CX LogP: -1.05 | CX LogD: -1.32 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.85 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):