ID: ALA4761916

Max Phase: Preclinical

Molecular Formula: C100H172Cl4N8O8S4

Molecular Weight: 1742.79

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC[N+](C)(C)CCCNC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCC)S2.[Cl-].[Cl-].[Cl-].[Cl-]

Standard InChI:  InChI=1S/C100H168N8O8S4.4ClH/c1-25-29-33-37-41-45-57-105(17,18)61-49-53-101-89(109)73-113-93-81-65-77(97(5,6)7)66-82(93)118-84-68-79(99(11,12)13)70-86(95(84)115-75-91(111)103-55-51-63-107(21,22)59-47-43-39-35-31-27-3)120-88-72-80(100(14,15)16)71-87(96(88)116-76-92(112)104-56-52-64-108(23,24)60-48-44-40-36-32-28-4)119-85-69-78(98(8,9)10)67-83(117-81)94(85)114-74-90(110)102-54-50-62-106(19,20)58-46-42-38-34-30-26-2;;;;/h65-72H,25-64,73-76H2,1-24H3;4*1H

Standard InChI Key:  GDXLYXMZAXRNGG-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: 1742.79

Molecular Weight (Monoisotopic): 1741.2159

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