UCSF

ZINC14096295

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 3rd, 2008 19 No

Popular Name: 1-Dodecanaminium, N,N,N-triethyl-, bromide; Ammonium, dodecatriethyl-, bromide; Dodecatriethylammonium bromide; Dodecyltriethylammonium bromide (6CI,7CI); Dteab; LS-17909; Triethyldodecylammonium bromide; n-Dodecyltriethylammonium bromide 1-Dodecanaminium, N,N,N-triethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 14.26 -26.64 0 1 1 0 270.525 14 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0284132A2; EP0284132B1; EP0475511A3; US4751015; US4818426 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 64 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 64 0.53 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )