ID: ALA306840
Chembl Id: CHEMBL306840
PubChem CID: 9998968
Max Phase: Preclinical
Molecular Formula: C14H28F6N4
Molecular Weight: 366.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)CNCCCNCCCCNCCCNCC(F)(F)F
Standard InChI: InChI=1S/C14H28F6N4/c15-13(16,17)11-23-9-3-7-21-5-1-2-6-22-8-4-10-24-12-14(18,19)20/h21-24H,1-12H2
Standard InChI Key: BWFFJKUUEUOBNI-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: 366.39 | Molecular Weight (Monoisotopic): 366.2218 | AlogP: 2.03 | #Rotatable Bonds: 15 |
| Polar Surface Area: 48.12 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.68 | CX LogP: 1.32 | CX LogD: -4.26 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.26 | Np Likeness Score: -0.53 |
| 1. Bergeron RJ, McManis JS, Weimar WR, Schreier KM, Gao F, Wu Q, Ortiz-Ocasio J, Luchetta GR, Porter C, Vinson JR.. (1995) The role of charge in polyamine analogue recognition., 38 (13): [PMID:7608892] [10.1021/jm00013a003] |
| 2. Bergeron RJ, Wiegand J, McManis JS, Weimar WR, Smith RE, Algee SE, Fannin TL, Slusher MA, Snyder PS.. (2001) Polyamine analogue antidiarrheals: a structure-activity study., 44 (2): [PMID:11170633] [10.1021/jm000277+] |
| 3. 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] |
| 4. Bergeron RJ, Weimar WR, Wu Q, Feng Y, McManis JS.. (1996) Polyamine analogue regulation of NMDA MK-801 binding: a structure-activity study., 39 (26): [PMID:8978854] [10.1021/jm960545x] |
| 5. Bergeron RJ, Huang G, McManis JS, Yao H, Nguyen JN.. (2005) Synthesis and biological evaluation of aminopolyamines., 48 (9): [PMID:15857111] [10.1021/jm050024m] |
| 6. 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] |
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