ID: ALA1084075
Chembl Id: CHEMBL1084075
PubChem CID: 46867267
Max Phase: Preclinical
Molecular Formula: C11H17N3O3S
Molecular Weight: 271.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C(C)(C)c1nsnc1N1CCOCC1
Standard InChI: InChI=1S/C11H17N3O3S/c1-11(2,10(15)16-3)8-9(13-18-12-8)14-4-6-17-7-5-14/h4-7H2,1-3H3
Standard InChI Key: SWVMTMFWSGCIEE-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: 271.34 | Molecular Weight (Monoisotopic): 271.0991 | AlogP: 0.83 | #Rotatable Bonds: 3 |
| 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: 0.55 | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -1.41 |
| 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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