| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA177777
Max Phase: Preclinical
Molecular Formula: C9H22N2O2S
Molecular Weight: 222.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NCCCCCCCCN
Standard InChI: InChI=1S/C9H22N2O2S/c1-14(12,13)11-9-7-5-3-2-4-6-8-10/h11H,2-10H2,1H3
Standard InChI Key: KJHSAWIVYYPQBP-UHFFFAOYSA-N
Associated Targets(Human)
Polyamine oxidase 84 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 222.35 | Molecular Weight (Monoisotopic): 222.1402 | AlogP: 0.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 72.19 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.09 | CX Basic pKa: 10.20 | CX LogP: 0.15 | CX LogD: -2.36 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.57 | Np Likeness Score: -0.67 |
References
| 1. Dredar SA, Blankenship JW, Marchant PE, Manneh V, Fries DS.. (1989) Design and synthesis of inhibitors of N8-acetylspermidine deacetylase., 32 (5): [PMID:2709384] [10.1021/jm00125a010] |
Source
Source(1):