| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA59622
Max Phase: Preclinical
Molecular Formula: C8H16N2
Molecular Weight: 140.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C=CCNCCCCN
Standard InChI: InChI=1S/C8H16N2/c1-2-3-7-10-8-5-4-6-9/h3,10H,1,4-9H2
Standard InChI Key: FBZGFUYCQHNPEW-UHFFFAOYSA-N
Associated Targets(Human)
Polyamine oxidase 84 Activities
Associated Targets(non-human)
Polyamine oxidase 16 Activities
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Monoamine oxidase A 498 Activities
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Diamine oxidase-like protein 2 3 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 140.23 | Molecular Weight (Monoisotopic): 140.1313 | AlogP: 0.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.05 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.28 | CX LogP: 0.56 | CX LogD: -4.12 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.42 | Np Likeness Score: 0.56 |
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):