HEXADECYLTRIBUTYLAMMONIUM BROMIDE
ID: ALA201070
Max Phase: Preclinical
Molecular Formula: C40H86Br2N2
Molecular Weight: 595.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC.[Br-].[Br-]
Standard InChI: InChI=1S/C40H86N2.2BrH/c1-7-13-33-41(34-14-8-2,35-15-9-3)39-31-29-27-25-23-21-19-20-22-24-26-28-30-32-40-42(36-16-10-4,37-17-11-5)38-18-12-6;;/h7-40H2,1-6H3;2*1H/q+2;;/p-2
Standard InChI Key: XFWZWUGZZIYSLL-UHFFFAOYSA-L
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 595.14 | Molecular Weight (Monoisotopic): 594.6780 | AlogP: 12.88 | #Rotatable Bonds: 35 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.05 | Np Likeness Score: 0.09 |
References
| 1. Ng CK, Obando D, Widmer F, Wright LC, Sorrell TC, Jolliffe KA.. (2006) Correlation of antifungal activity with fungal phospholipase inhibition using a series of bisquaternary ammonium salts., 49 (2): [PMID:16420066] [10.1021/jm0508843] |
Source
Source(1):