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ID: ALA473834
Max Phase: Preclinical
Molecular Formula: C24H52N6O2
Molecular Weight: 456.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCCCNCCCCNCCCN
Standard InChI: InChI=1S/C24H52N6O2/c1-2-3-4-5-6-14-23(31)29-20-8-7-13-22(26)24(32)30-21-12-19-28-17-10-9-16-27-18-11-15-25/h22,27-28H,2-21,25-26H2,1H3,(H,29,31)(H,30,32)/t22-/m0/s1
Standard InChI Key: XFWOUFHAYKZQJF-QFIPXVFZSA-N
Associated Targets(Human)
SK-MEL 619 Activities
Ornithine decarboxylase 70 Activities
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Spermidine/spermine N(1)-acetyltransferase 1 61 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: 456.72 | Molecular Weight (Monoisotopic): 456.4152 | AlogP: 1.78 | #Rotatable Bonds: 24 |
| Polar Surface Area: 134.30 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.74 | CX LogP: 0.62 | CX LogD: -6.96 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.12 | Np Likeness Score: 0.09 |
References
| 1. Burns MR, Graminski GF, Weeks RS, Chen Y, O'Brien TG.. (2009) Lipophilic lysine-spermine conjugates are potent polyamine transport inhibitors for use in combination with a polyamine biosynthesis inhibitor., 52 (7): [PMID:19281226] [10.1021/jm801580w] |
Source
Source(1):