ID: ALA1082839
Chembl Id: CHEMBL1082839
PubChem CID: 46867140
Max Phase: Preclinical
Molecular Formula: C13H20N4O3S
Molecular Weight: 312.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Oc1nsnc1N1CCCCCC1)N1CCOCC1
Standard InChI: InChI=1S/C13H20N4O3S/c18-13(17-7-9-19-10-8-17)20-12-11(14-21-15-12)16-5-3-1-2-4-6-16/h1-10H2
Standard InChI Key: KHGPRWSBSDNGBL-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: 312.40 | Molecular Weight (Monoisotopic): 312.1256 | AlogP: 1.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -1.63 |
| 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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