ID: ALA4745423

Max Phase: Preclinical

Molecular Formula: C84H140Cl4N8O8S4

Molecular Weight: 1518.36

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C84H136N8O8S4.4ClH/c1-25-29-41-89(17,18)45-33-37-85-73(93)57-97-77-65-49-61(81(5,6)7)50-66(77)102-68-52-63(83(11,12)13)54-70(79(68)99-59-75(95)87-39-35-47-91(21,22)43-31-27-3)104-72-56-64(84(14,15)16)55-71(80(72)100-60-76(96)88-40-36-48-92(23,24)44-32-28-4)103-69-53-62(82(8,9)10)51-67(101-65)78(69)98-58-74(94)86-38-34-46-90(19,20)42-30-26-2;;;;/h49-56H,25-48,57-60H2,1-24H3;4*1H

Standard InChI Key:  KLIWRPKZOPWCOF-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: 1518.36

Molecular Weight (Monoisotopic): 1516.9655

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