ID: ALA4776342
Chembl Id: CHEMBL4776342
PubChem CID: 162643436
Max Phase: Preclinical
Molecular Formula: C108H188Cl4N8O8S4
Molecular Weight: 1855.01
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCCC[N+](C)(C)CCCNC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCCCC)S2.[Cl-].[Cl-].[Cl-].[Cl-]
Standard InChI: InChI=1S/C108H184N8O8S4.4ClH/c1-25-29-33-37-41-45-49-53-65-113(17,18)69-57-61-109-97(117)81-121-101-89-73-85(105(5,6)7)74-90(101)126-92-76-87(107(11,12)13)78-94(103(92)123-83-99(119)111-63-59-71-115(21,22)67-55-51-47-43-39-35-31-27-3)128-96-80-88(108(14,15)16)79-95(104(96)124-84-100(120)112-64-60-72-116(23,24)68-56-52-48-44-40-36-32-28-4)127-93-77-86(106(8,9)10)75-91(125-89)102(93)122-82-98(118)110-62-58-70-114(19,20)66-54-50-46-42-38-34-30-26-2;;;;/h73-80H,25-72,81-84H2,1-24H3;4*1H
Standard InChI Key: LEQYIDQKUARLIR-UHFFFAOYSA-N
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| 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 |
| 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: 1855.01 | Molecular Weight (Monoisotopic): 1853.3411 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
| 1. Padnya PL,Terenteva OS,Akhmedov AA,Iksanova AG,Shtyrlin NV,Nikitina EV,Krylova ES,Shtyrlin YG,Stoikov II. (2021) Thiacalixarene based quaternary ammonium salts as promising antibacterial agents., 29 [PMID:33310546] [10.1016/j.bmc.2020.115905] |
| 2. Padnya PL,Terenteva OS,Akhmedov AA,Iksanova AG,Shtyrlin NV,Nikitina EV,Krylova ES,Shtyrlin YG,Stoikov II. (2021) Thiacalixarene based quaternary ammonium salts as promising antibacterial agents., 29 [PMID:33310546] [10.1016/j.bmc.2020.115905] |
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