ID: ALA1082838
Chembl Id: CHEMBL1082838
PubChem CID: 46867139
Max Phase: Preclinical
Molecular Formula: C14H22N4O2S
Molecular Weight: 310.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Oc1nsnc1N1CCCCCC1)N1CCCCC1
Standard InChI: InChI=1S/C14H22N4O2S/c19-14(18-10-6-3-7-11-18)20-13-12(15-21-16-13)17-8-4-1-2-5-9-17/h1-11H2
Standard InChI Key: CPJBLWHNLPCXEJ-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: 310.42 | Molecular Weight (Monoisotopic): 310.1463 | AlogP: 2.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -1.30 |
| 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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