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ID: ALA87095
Max Phase: Preclinical
Molecular Formula: C11H27N3O
Molecular Weight: 217.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNCCCNCCCNCCCO
Standard InChI: InChI=1S/C11H27N3O/c1-2-12-6-3-7-13-8-4-9-14-10-5-11-15/h12-15H,2-11H2,1H3
Standard InChI Key: NRGWFKNONUMUOX-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H157 619 Activities
NCH82 33 Activities
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Spermidine/spermine N(1)-acetyltransferase 1 61 Activities
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Ornithine decarboxylase 70 Activities
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Associated Targets(non-human)
S-adenosylmethionine decarboxylase 1 105 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 |
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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: 217.36 | Molecular Weight (Monoisotopic): 217.2154 | AlogP: -0.06 | #Rotatable Bonds: 12 |
| Polar Surface Area: 56.32 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.55 | CX LogP: -1.08 | CX LogD: -6.25 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.35 | Np Likeness Score: 0.12 |
References
| 1. Casero RA, Woster PM.. (2001) Terminally alkylated polyamine analogues as chemotherapeutic agents., 44 (1): [PMID:11141084] [10.1021/jm000084m] |
Source
Source(1):