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ID: ALA570966
Max Phase: Preclinical
Molecular Formula: C27H58NO4P
Molecular Weight: 491.74
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Decyl 3-(Dodecyldimethylammonio)Propyl Phosphate
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCCCCC[N+](C)(C)CCCOP(=O)([O-])OCCCCCCCCCC
Standard InChI: InChI=1S/C27H58NO4P/c1-5-7-9-11-13-15-16-17-19-21-24-28(3,4)25-23-27-32-33(29,30)31-26-22-20-18-14-12-10-8-6-2/h5-27H2,1-4H3
Standard InChI Key: MDAFJKKDCCCWGB-UHFFFAOYSA-N
Associated Targets(Human)
HFL1 586 Activities
HeLa 62764 Activities
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Associated Targets(non-human)
Acanthamoeba lugdunensis 59 Activities
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Candida albicans 78123 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 491.74 | Molecular Weight (Monoisotopic): 491.4103 | AlogP: 8.02 | #Rotatable Bonds: 26 |
| Polar Surface Area: 58.59 | Molecular Species: ACID | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.94 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 6.55 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.07 | Np Likeness Score: 0.23 |
References
| 1. Lukác M, Mrva M, Fischer-Fodor E, Lacko I, Bukovský M, Miklásová N, Ondriska F, Devínsky F.. (2009) Synthesis and biological activity of dialkylphosphocholines., 19 (22): [PMID:19818608] [10.1016/j.bmcl.2009.09.079] |
Source
Source(1):