| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA59623
Max Phase: Preclinical
Molecular Formula: C8H16N2
Molecular Weight: 140.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCNCCCCNC
Standard InChI: InChI=1S/C8H16N2/c1-3-6-10-8-5-4-7-9-2/h1,9-10H,4-8H2,2H3
Standard InChI Key: JFGOUFLLTUPSHS-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: 140.23 | Molecular Weight (Monoisotopic): 140.1313 | AlogP: 0.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 24.06 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.57 | CX LogP: 0.25 | CX LogD: -4.60 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.41 | Np Likeness Score: -0.30 |
References
| 1. Bey P, Bolkenius FN, Seiler N, Casara P.. (1985) N-2,3-Butadienyl-1,4-butanediamine derivatives: potent irreversible inactivators of mammalian polyamine oxidase., 28 (1): [PMID:3965702] [10.1021/jm00379a001] |
Source
Source(1):