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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H29BrN2O2
Molecular Weight 541.4788
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-MONODESMETHYL BEDAQUILINE

SMILES

CNCC[C@@](c1cccc2ccccc21)([C@]([H])(c3ccccc3)c4cc5cc(ccc5nc4OC)Br)O

InChI

InChIKey=GOBOQBZOZDRXCQ-BVRKHOPBSA-N
InChI=1S/C31H29BrN2O2/c1-33-18-17-31(35,27-14-8-12-21-9-6-7-13-25(21)27)29(22-10-4-3-5-11-22)26-20-23-19-24(32)15-16-28(23)34-30(26)36-2/h3-16,19-20,29,33,35H,17-18H2,1-2H3/t29-,31-/m1/s1

HIDE SMILES / InChI

Molecular Formula C31H29BrN2O2
Molecular Weight 541.4788
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Patents

Patents

Substance Class Chemical
Created
by admin
on Sat Jun 26 12:36:32 UTC 2021
Edited
by admin
on Sat Jun 26 12:36:32 UTC 2021
Record UNII
W96L2O9I1E
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-MONODESMETHYL BEDAQUILINE
Common Name English
N-DESMETHYL BEDAQUILINE
Common Name English
R-207910M
Code English
3-QUINOLINEETHANOL, 6-BROMO-2-METHOXY-.ALPHA.-(2-(METHYLAMINO)ETHYL)-.ALPHA.-1-NAPHTHALENYL-.BETA.-PHENYL-, (.ALPHA.S,.BETA.R)-
Common Name English
N-MONODESMETHYL-BEDAQUILINE
Common Name English
BEDAQUILINE METABOLITE M2
Common Name English
Code System Code Type Description
EPA CompTox
861709-47-9
Created by admin on Sat Jun 26 12:36:32 UTC 2021 , Edited by admin on Sat Jun 26 12:36:32 UTC 2021
PRIMARY
CAS
861709-47-9
Created by admin on Sat Jun 26 12:36:32 UTC 2021 , Edited by admin on Sat Jun 26 12:36:32 UTC 2021
PRIMARY
FDA UNII
W96L2O9I1E
Created by admin on Sat Jun 26 12:36:32 UTC 2021 , Edited by admin on Sat Jun 26 12:36:32 UTC 2021
PRIMARY
PUBCHEM
58853307
Created by admin on Sat Jun 26 12:36:32 UTC 2021 , Edited by admin on Sat Jun 26 12:36:32 UTC 2021
PRIMARY
Related Record Type Details
OFF-TARGET->INHIBITOR
MAY BE RESPONSIBLE FOR QT PROLONGATION
IC50
Related Record Type Details
PARENT -> METABOLITE LESS ACTIVE
CYP3A4 METABOLITE; 4-5 TIMES LESS ACTIVE; RESPONSIBLE FOR QT PROLONGATION DUE TO LONG TERMINAL HALF LIFE
MAJOR
FECAL