ID: ALA4748861

Max Phase: Preclinical

Molecular Formula: C72H116Cl4N8O8S4

Molecular Weight: 1350.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)c1cc2c(OCC(=O)NCCC[N+](C)(C)C)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)C)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)C)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)C)S2.[Cl-].[Cl-].[Cl-].[Cl-]

Standard InChI:  InChI=1S/C72H112N8O8S4.4ClH/c1-69(2,3)49-37-53-65(85-45-61(81)73-29-25-33-77(13,14)15)54(38-49)90-56-40-51(71(7,8)9)42-58(67(56)87-47-63(83)75-31-27-35-79(19,20)21)92-60-44-52(72(10,11)12)43-59(68(60)88-48-64(84)76-32-28-36-80(22,23)24)91-57-41-50(70(4,5)6)39-55(89-53)66(57)86-46-62(82)74-30-26-34-78(16,17)18;;;;/h37-44H,25-36,45-48H2,1-24H3;4*1H

Standard InChI Key:  JZYXQCPGRPZYCN-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: 1350.04

Molecular Weight (Monoisotopic): 1348.7777

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