3-(8-(4-(3-(furan-2-yl)acryloyl)phenoxy)dodecyl)-1-methyl-1H-imidazol-3-ium bromide

ID: ALA5192109

PubChem CID: 132279696

Max Phase: Preclinical

Molecular Formula: C29H39BrN2O3

Molecular Weight: 463.64

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCC(CCCCCCC[n+]1ccn(C)c1)Oc1ccc(C(=O)/C=C/c2ccco2)cc1.[Br-]

Standard InChI:  InChI=1S/C29H39N2O3.BrH/c1-3-4-11-27(12-8-6-5-7-9-20-31-22-21-30(2)24-31)34-28-16-14-25(15-17-28)29(32)19-18-26-13-10-23-33-26;/h10,13-19,21-24,27H,3-9,11-12,20H2,1-2H3;1H/q+1;/p-1/b19-18+;

Standard InChI Key:  NZCHEQJBCJXBGJ-LTRPLHCISA-M

Molfile:  

     RDKit          2D

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M  CHG  2   1  -1  26   1
M  END

Associated Targets(non-human)

Leishmania panamensis (230 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma cruzi (99888 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 463.64Molecular Weight (Monoisotopic): 463.2955AlogP: 6.78#Rotatable Bonds: 16
Polar Surface Area: 48.25Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 3.34CX LogD: 3.34
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.10Np Likeness Score: -0.10

References

1. Gupta O, Pradhan T, Bhatia R, Monga V..  (2021)  Recent advancements in anti-leishmanial research: Synthetic strategies and structural activity relationships.,  223  [PMID:34171661] [10.1016/j.ejmech.2021.113606]

Source