| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA37864
Max Phase: Preclinical
Molecular Formula: C13H31N3
Molecular Weight: 229.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNCCCCCNCCCCNCC
Standard InChI: InChI=1S/C13H31N3/c1-3-14-10-6-5-7-12-16-13-9-8-11-15-4-2/h14-16H,3-13H2,1-2H3
Standard InChI Key: YKQNIYDYPHOTQA-UHFFFAOYSA-N
Associated Targets(non-human)
L1210 27553 Activities
S-adenosylmethionine decarboxylase 1 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Spermidine/spermine N(1)-acetyltransferase (SAT) 56 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 229.41 | Molecular Weight (Monoisotopic): 229.2518 | AlogP: 1.75 | #Rotatable Bonds: 13 |
| Polar Surface Area: 36.09 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.15 | CX LogP: 1.39 | CX LogD: -7.46 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.42 | Np Likeness Score: -0.02 |
References
| 1. Bergeron RJ, Feng Y, Weimar WR, McManis JS, Dimova H, Porter C, Raisler B, Phanstiel O.. (1997) A comparison of structure-activity relationships between spermidine and spermine analogue antineoplastics., 40 (10): [PMID:9154970] [10.1021/jm960849j] |
Source
Source(1):