| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA150911
Max Phase: Preclinical
Molecular Formula: C16H30N4O2
Molecular Weight: 310.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(O)c(=O)ccn1CCCNCCCCNCCCN
Standard InChI: InChI=1S/C16H30N4O2/c1-14-16(22)15(21)6-13-20(14)12-5-11-19-9-3-2-8-18-10-4-7-17/h6,13,18-19,22H,2-5,7-12,17H2,1H3
Standard InChI Key: AGWMHJAKUAQQIP-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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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: 310.44 | Molecular Weight (Monoisotopic): 310.2369 | AlogP: 0.56 | #Rotatable Bonds: 12 |
| Polar Surface Area: 92.31 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.89 | CX Basic pKa: 10.81 | CX LogP: -0.53 | CX LogD: -6.78 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.42 | Np Likeness Score: -0.31 |
References
| 1. Bergeron RJ, McManis JS, Franklin AM, Yao H, Weimar WR.. (2003) Polyamine-iron chelator conjugate., 46 (25): [PMID:14640556] [10.1021/jm0302694] |
| 2. Bergeron RJ, Bharti N, Wiegand J, McManis JS, Yao H, Prokai L.. (2005) Polyamine-vectored iron chelators: the role of charge., 48 (12): [PMID:15943485] [10.1021/jm048974f] |
| 3. Yu Y, Kalinowski DS, Kovacevic Z, Siafakas AR, Jansson PJ, Stefani C, Lovejoy DB, Sharpe PC, Bernhardt PV, Richardson DR, Richardson DR.. (2009) Thiosemicarbazones from the old to new: iron chelators that are more than just ribonucleotide reductase inhibitors., 52 (17): [PMID:19601577] [10.1021/jm900552r] |
Source
Source(1):