1,15-Bis-(3-methyl-1H-imidazolium-1-yl)pentadecane dichloride

ID: ALA2323423

Chembl Id: CHEMBL2323423

PubChem CID: 71525194

Max Phase: Preclinical

Molecular Formula: C23H42Cl2N4

Molecular Weight: 374.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1ccn(CCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C23H42N4.2ClH/c1-24-18-20-26(22-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-27-21-19-25(2)23-27;;/h18-23H,3-17H2,1-2H3;2*1H/q+2;;/p-2

Standard InChI Key:  SDVOJKYKHRSJGG-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: 374.62

Molecular Weight (Monoisotopic): 374.3399

AlogP: 4.71

#Rotatable Bonds: 16

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: -1.64

CX LogD: -1.64

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.30

Np Likeness Score: -0.13

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