| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA293698
Max Phase: Preclinical
Molecular Formula: C9H18N2
Molecular Weight: 154.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C=CCNCCCCNC
Standard InChI: InChI=1S/C9H18N2/c1-3-4-8-11-9-6-5-7-10-2/h4,10-11H,1,5-9H2,2H3
Standard InChI Key: YLMAQFUMCKHRAF-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: 154.26 | Molecular Weight (Monoisotopic): 154.1470 | AlogP: 0.92 | #Rotatable Bonds: 7 |
| 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: 10.58 | CX LogP: 0.99 | CX LogD: -3.97 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.42 | Np Likeness Score: 0.58 |
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):