ID: ALA4757343

Max Phase: Preclinical

Molecular Formula: C96H132Cl4N8O8S4

Molecular Weight: 1654.43

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

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

Associated Targets(non-human)

Proteus sp. 112 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Klebsiella sp. 156 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas 460 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Acinetobacter 437 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus intermedius 187 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus haemolyticus 1695 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Klebsiella pneumoniae 43867 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli 133304 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus subtilis 32866 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus epidermidis 22802 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas aeruginosa 123386 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 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:

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]