ID: ALA1082516
Chembl Id: CHEMBL1082516
PubChem CID: 46867135
Max Phase: Preclinical
Molecular Formula: C8H13N3OS
Molecular Weight: 199.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1nsnc1N1CCCCCC1
Standard InChI: InChI=1S/C8H13N3OS/c12-8-7(9-13-10-8)11-5-3-1-2-4-6-11/h1-6H2,(H,10,12)
Standard InChI Key: NCBWYKRVIGDLFE-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: 199.28 | Molecular Weight (Monoisotopic): 199.0779 | AlogP: 1.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.25 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -0.25 | CX Basic pKa: ┄ | CX LogP: 2.10 | CX LogD: 1.18 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.75 | 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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