ID: ALA4776342

Max Phase: Preclinical

Molecular Formula: C108H188Cl4N8O8S4

Molecular Weight: 1855.01

Molecule Type: Unknown

Representations

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

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

Properties

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:

References

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]

Source

Source(1):

• Scientific Literature