ID: ALA2074837
Chembl Id: CHEMBL2074837
Cas Number: 20256-54-6
PubChem CID: 75057
Max Phase: Preclinical
Molecular Formula: C24H52N+
Molecular Weight: 354.69
Molecule Type: Small molecule
Associated Items:
Synonyms: Tetrahexylammonium | Tetrahexylammonium|tetrahexylazanium|Tetrahexyl Ammonnium|n,n,n-trihexylhexan-1-aminium|20256-54-6|tetrahexylazanium bromide|TAA6|SCHEMBL123798|CHEMBL2074837|DTXSID90863368|1-Hexanaminium, N,N,N-trihexyl-|BDBM50485613|Q27467498
Synonyms from Alternative Forms(1):TetrahexylammoniumCanonical SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
Standard InChI: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1
Standard InChI Key: DTIFFPXSSXFQCJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 354.69 | Molecular Weight (Monoisotopic): 354.4094 | AlogP: 8.12 | #Rotatable Bonds: 20 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.15 | Np Likeness Score: 0.19 |
| 1. Wu X, Huang W, Prasad PD, Seth P, Rajan DP, Leibach FH, Chen J, Conway SJ, Ganapathy V.. (1999) Functional characteristics and tissue distribution pattern of organic cation transporter 2 (OCTN2), an organic cation/carnitine transporter., 290 (1): [PMID:10454528] |
| 2. 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] |
Source(1):
