ID: ALA4757343
Chembl Id: CHEMBL4757343
PubChem CID: 162657204
Max Phase: Preclinical
Molecular Formula: C96H132Cl4N8O8S4
Molecular Weight: 1654.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(C)c1cc2c(OCC(=O)NCCC[N+](C)(C)Cc3ccccc3)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)Cc1ccccc1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)Cc1ccccc1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)Cc1ccccc1)S2.[Cl-].[Cl-].[Cl-].[Cl-]
Standard InChI: InChI=1S/C96H128N8O8S4.4ClH/c1-93(2,3)73-53-77-89(109-65-85(105)97-45-33-49-101(13,14)61-69-37-25-21-26-38-69)78(54-73)114-80-56-75(95(7,8)9)58-82(91(80)111-67-87(107)99-47-35-51-103(17,18)63-71-41-29-23-30-42-71)116-84-60-76(96(10,11)12)59-83(92(84)112-68-88(108)100-48-36-52-104(19,20)64-72-43-31-24-32-44-72)115-81-57-74(94(4,5)6)55-79(113-77)90(81)110-66-86(106)98-46-34-50-102(15,16)62-70-39-27-22-28-40-70;;;;/h21-32,37-44,53-60H,33-36,45-52,61-68H2,1-20H3;4*1H
Standard InChI Key: IDYIONKQQPIODU-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: 1654.43 | Molecular Weight (Monoisotopic): 1652.9029 | 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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