ID: ALA1082841
Chembl Id: CHEMBL1082841
PubChem CID: 46867270
Max Phase: Preclinical
Molecular Formula: C15H17N3O2S
Molecular Weight: 303.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C(=O)c1ccccc1)c1nsnc1N1CCOCC1
Standard InChI: InChI=1S/C15H17N3O2S/c1-11(14(19)12-5-3-2-4-6-12)13-15(17-21-16-13)18-7-9-20-10-8-18/h2-6,11H,7-10H2,1H3
Standard InChI Key: ILXDDWWIFNBJFE-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: 303.39 | Molecular Weight (Monoisotopic): 303.1041 | AlogP: 2.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.71 | CX Basic pKa: 0.59 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -1.20 |
| 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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