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ID: ALA284260
Max Phase: Preclinical
Molecular Formula: C10H25N3
Molecular Weight: 187.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNCCCCNCCCN
Standard InChI: InChI=1S/C10H25N3/c1-2-7-12-8-3-4-9-13-10-5-6-11/h12-13H,2-11H2,1H3
Standard InChI Key: XTALVIACDLORFR-UHFFFAOYSA-N
Associated Targets(non-human)
L1210 27553 Activities
Ornithine decarboxylase 263 Activities
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S-adenosylmethionine decarboxylase 1 47 Activities
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Spermidine/spermine N(1)-acetyltransferase 1 20 Activities
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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 |
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Properties
| Molecular Weight: 187.33 | Molecular Weight (Monoisotopic): 187.2048 | AlogP: 0.70 | #Rotatable Bonds: 10 |
| Polar Surface Area: 50.08 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.94 | CX LogP: 0.16 | CX LogD: -6.48 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.44 | Np Likeness Score: 0.06 |
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] |
| 2. Wang C, Delcros JG, Biggerstaff J, Phanstiel O.. (2003) Synthesis and biological evaluation of N1-(anthracen-9-ylmethyl)triamines as molecular recognition elements for the polyamine transporter., 46 (13): [PMID:12801230] [10.1021/jm030028w] |
| 3. Bergeron RJ, McManis JS, Franklin AM, Yao H, Weimar WR.. (2003) Polyamine-iron chelator conjugate., 46 (25): [PMID:14640556] [10.1021/jm0302694] |
Source
Source(1):