ID: ALA82888
Chembl Id: CHEMBL82888
PubChem CID: 10466417
Max Phase: Preclinical
Molecular Formula: C12H30N4
Molecular Weight: 230.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNCCCNCCCCNCCCN
Standard InChI: InChI=1S/C12H30N4/c1-2-14-11-6-12-16-9-4-3-8-15-10-5-7-13/h14-16H,2-13H2,1H3
Standard InChI Key: GMPAHNFBSGCUHV-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: 230.40 | Molecular Weight (Monoisotopic): 230.2470 | AlogP: 0.29 | #Rotatable Bonds: 13 |
| Polar Surface Area: 62.11 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.87 | CX LogP: -0.66 | CX LogD: -8.30 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.34 | Np Likeness Score: 0.06 |
| 1. Bergeron RJ, Yao GW, Yao H, Weimar WR, Sninsky CA, Raisler B, Feng Y, Wu Q, Gao F.. (1996) Metabolically programmed polyamine analogue antidiarrheals., 39 (13): [PMID:8691443] [10.1021/jm950827h] |
| 2. Wang C, Delcros JG, Biggerstaff J, Phanstiel O.. (2003) Molecular requirements for targeting the polyamine transport system. Synthesis and biological evaluation of polyamine-anthracene conjugates., 46 (13): [PMID:12801231] [10.1021/jm020598g] |
| 3. Bergeron RJ, McManis JS, Liu CZ, Feng Y, Weimar WR, Luchetta GR, Wu Q, Ortiz-Ocasio J, Vinson JR, Kramer D.. (1994) Antiproliferative properties of polyamine analogues: a structure-activity study., 37 (21): [PMID:7932575] [10.1021/jm00047a004] |
| 4. Cai J, Soloway AH, Barth RF, Adams DM, Hariharan JR, Wyzlic IM, Radcliffe K.. (1997) Boron-containing polyamines as DNA targeting agents for neutron capture therapy of brain tumors: synthesis and biological evaluation., 40 (24): [PMID:9397169] [10.1021/jm960787x] |
| 5. Bergeron RJ, McManis JS, Franklin AM, Yao H, Weimar WR.. (2003) Polyamine-iron chelator conjugate., 46 (25): [PMID:14640556] [10.1021/jm0302694] |
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