ID: ALA35633
Chembl Id: CHEMBL35633
PubChem CID: 9812980
Max Phase: Preclinical
Molecular Formula: C10H25N3
Molecular Weight: 187.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCCCNCCCCCN
Standard InChI: InChI=1S/C10H25N3/c11-7-3-1-5-9-13-10-6-2-4-8-12/h13H,1-12H2
Standard InChI Key: LQKGNRMGQFTFIU-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 187.33 | Molecular Weight (Monoisotopic): 187.2048 | AlogP: 0.83 | #Rotatable Bonds: 10 |
| Polar Surface Area: 64.07 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.95 | CX LogP: 0.26 | CX LogD: -7.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.44 | Np Likeness Score: 0.21 |
| 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. Lee YB, Park MH, Folk JE.. (1995) Diamine and triamine analogs and derivatives as inhibitors of deoxyhypusine synthase: synthesis and biological activity., 38 (16): [PMID:7636868] [10.1021/jm00016a008] |
| 3. Covassin L, Desjardins M, Soulet D, Charest-Gaudreault R, Audette M, Poulin R.. (2003) Xylylated dimers of putrescine and polyamines: influence of the polyamine backbone on spermidine transport inhibition., 13 (19): [PMID:12951106] [10.1016/s0960-894x(03)00668-1] |
| 4. Bergeron RJ, Weimar WR, Müller R, Zimmerman CO, McCosar BH, Yao H, Smith RE.. (1998) Effect of polyamine analogues on hypusine content in JURKAT T-cells., 41 (20): [PMID:9748365] [10.1021/jm980390o] |
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