ID: ALA1082842
Chembl Id: CHEMBL1082842
PubChem CID: 46867271
Max Phase: Preclinical
Molecular Formula: C12H19N3O2S
Molecular Weight: 269.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)C(=O)Cc1nsnc1N1CCOCC1
Standard InChI: InChI=1S/C12H19N3O2S/c1-12(2,3)10(16)8-9-11(14-18-13-9)15-4-6-17-7-5-15/h4-8H2,1-3H3
Standard InChI Key: OQTMYPSJPFAKDN-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: 269.37 | Molecular Weight (Monoisotopic): 269.1198 | AlogP: 1.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.83 | CX Basic pKa: 0.62 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.58 |
| 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] |
Source(1):
