ID: ALA2074857
Max Phase: Preclinical
Molecular Formula: C12H28N+
Molecular Weight: 186.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC[N+](CCC)(CCC)CCC
Standard InChI: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1
Standard InChI Key: OSBSFAARYOCBHB-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: 186.36 | Molecular Weight (Monoisotopic): 186.2216 | AlogP: 3.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.45 | CX LogD: -0.45 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.51 | Np Likeness Score: 0.16 |
| 1. Bednarczyk D, Ekins S, Wikel JH, Wright SH.. (2003) Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1., 63 (1): [PMID:12606755] [10.1124/mol.63.3.489] |
| 2. Arndt P, Volk C, Gorboulev V, Budiman T, Popp C, Ulzheimer-Teuber I, Akhoundova A, Koppatz S, Bamberg E, Nagel G, Koepsell H.. (2001) Interaction of cations, anions, and weak base quinine with rat renal cation transporter rOCT2 compared with rOCT1., 281 (1): [PMID:11502595] [10.1152/ajprenal.2001.281.3.f454] |
| 3. Dresser MJ, Xiao G, Leabman MK, Gray AT, Giacomini KM.. (2002) Interactions of n-tetraalkylammonium compounds and biguanides with a human renal organic cation transporter (hOCT2)., 19 (1): [PMID:12240953] [10.1023/a:1019870831174] |
| 4. Urakami Y, Okuda M, Masuda S, Akazawa M, Saito H, Inui K.. (2001) Distinct characteristics of organic cation transporters, OCT1 and OCT2, in the basolateral membrane of renal tubules., 18 (1): [PMID:11758759] [10.1023/a:1013070128668] |
| 5. Zhang L, Gorset W, Dresser MJ, Giacomini KM.. (1999) The interaction of n-tetraalkylammonium compounds with a human organic cation transporter, hOCT1., 288 (1): [PMID:10027858] |
| 6. Dresser MJ, Gray AT, Giacomini KM.. (2000) Kinetic and selectivity differences between rodent, rabbit, and human organic cation transporters (OCT1)., 292 (1): [PMID:10688634] |
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