ID: ALA1085701
Chembl Id: CHEMBL1085701
PubChem CID: 46867269
Max Phase: Preclinical
Molecular Formula: C14H15N3O2S
Molecular Weight: 289.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1nsnc1N1CCOCC1)c1ccccc1
Standard InChI: InChI=1S/C14H15N3O2S/c18-13(11-4-2-1-3-5-11)10-12-14(16-20-15-12)17-6-8-19-9-7-17/h1-5H,6-10H2
Standard InChI Key: WXCMMNNSMHVAPU-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: 289.36 | Molecular Weight (Monoisotopic): 289.0885 | AlogP: 1.80 | #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: 10.01 | CX Basic pKa: 0.61 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.50 |
| 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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