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ID: ALA4873861
Max Phase: Preclinical
Molecular Formula: C31H56ClN3O3
Molecular Weight: 518.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(CCC)O2.[Cl-]
Standard InChI: InChI=1S/C31H55N3O3.ClH/c1-7-9-10-11-12-13-14-15-16-17-18-19-29(35)32-21-22-34(5,6)24-27-23-33-26(3)30-28(27)25-36-31(4,37-30)20-8-2;/h23H,7-22,24-25H2,1-6H3;1H
Standard InChI Key: WYUISFAJQNGCNS-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Fibroblast 163371 Activities
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Associated Targets(non-human)
Staphylococcus ureilyticus 10 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Micrococcus luteus 7463 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus intermedius 187 Activities
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Enterococcus faecalis 29875 Activities
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Acinetobacter sp. 243 Activities
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Pseudomonas sp. 174 Activities
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Klebsiella sp. 156 Activities
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Proteus sp. 112 Activities
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Moraxella 10 Activities
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Klebsiella pneumoniae 43867 Activities
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Serratia marcescens 3237 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 518.81 | Molecular Weight (Monoisotopic): 518.4316 | AlogP: 7.21 | #Rotatable Bonds: 19 |
| Polar Surface Area: 60.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.77 | CX Basic pKa: 4.73 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: 0.07 |
References
| 1. Sapozhnikov SV, Sabirova AE, Shtyrlin NV, Druk AY, Agafonova MN, Chirkova MN, Kazakova RR, Grishaev DY, Nikishova TV, Krylova ES, Nikitina EV, Kayumov AR, Shtyrlin YG.. (2021) Design, synthesis, antibacterial activity and toxicity of novel quaternary ammonium compounds based on pyridoxine and fatty acids., 211 [PMID:33385851] [10.1016/j.ejmech.2020.113100] |
Source
Source(1):