1,4-Bis-(3-methyl-1H-imidazolium-1-yl)butane dichloride

ID: ALA2323432

Chembl Id: CHEMBL2323432

PubChem CID: 71719872

Max Phase: Preclinical

Molecular Formula: C12H20Cl2N4

Molecular Weight: 220.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1ccn(CCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C12H20N4.2ClH/c1-13-7-9-15(11-13)5-3-4-6-16-10-8-14(2)12-16;;/h7-12H,3-6H2,1-2H3;2*1H/q+2;;/p-2

Standard InChI Key:  DPBNFNGLQSXFFZ-UHFFFAOYSA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 220.32

Molecular Weight (Monoisotopic): 220.1677

AlogP: 0.42

#Rotatable Bonds: 5

Polar Surface Area: 17.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -6.53

CX LogD: -6.53

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.51

Np Likeness Score: -0.29

References

1. Gao Y, Vlahakis JZ, Szarek WA, Brockhausen I..  (2013)  Selective inhibition of glycosyltransferases by bivalent imidazolium salts.,  21  (5): [PMID:23375091] [10.1016/j.bmc.2012.12.034]

2. Kocev A, Melamed J, Wang S, Kong X, Vlahakis JZ, Xu Y, Szarek WA, Brockhausen I..  (2020)  Inhibition of bacterial growth and galactosyltransferase activity of WbwC by α, ω-bis(3-alkyl-1H-imidazolium)alkane salts: Effect of varying carbon content.,  28  (11): [PMID:32312486] [10.1016/j.bmc.2020.115494]

Source

Source(1):

• Scientific Literature