ID: ALA1084076
Chembl Id: CHEMBL1084076
PubChem CID: 46867268
Max Phase: Preclinical
Molecular Formula: C17H21N3O3S
Molecular Weight: 347.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C(CCc1ccccc1)c1nsnc1N1CCOCC1
Standard InChI: InChI=1S/C17H21N3O3S/c1-22-17(21)14(8-7-13-5-3-2-4-6-13)15-16(19-24-18-15)20-9-11-23-12-10-20/h2-6,14H,7-12H2,1H3
Standard InChI Key: MSQQESHDSMXBKQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 347.44 | Molecular Weight (Monoisotopic): 347.1304 | AlogP: 2.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.57 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.92 |
| 1. Rosenbaum AI, Cosner CC, Mariani CJ, Maxfield FR, Wiest O, Helquist P.. (2010) Thiadiazole carbamates: potent inhibitors of lysosomal acid lipase and potential Niemann-Pick type C disease therapeutics., 53 (14): [PMID:20557099] [10.1021/jm100499s] |
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