e-Drug3D

1595

BEDAQUILINE

INN
BEDAQUILINE

cas 843663-66-1

CLASS

ANTIINFECTIVES
DIARYLQUINOLINE ANTIMYCOBACTERIAL COMPOUND
PULMONARY MULTI-DRUG RESISTANT TUBERCULOSIS (MDR-TB)

ROUTE (list)

ORAL

ATC code

J04AK05

PK parameters

VD 164 LITER
Cl 0.03 LITER / HOUR (EQN)
PPB 99.9 PERCENT
t1/2 3960 HOUR

Solubility

PRACTICALLY INSOLUBLE IN AQUEOUS MEDIA

Target

TARGET ATP (ADENOSINE 5PRIME-TRIPHOSPHATE) SYNTHASE

PDB
4V1F (CRYSTAL STRUCTURE OF A MYCOBACTERIAL ATP SYNTHASE ROTOR RING IN COMPLEX WITH BEDAQUILINE)

Download experimental 3D coordinates of BQ1 with added hydrogens

ATP synthase UNIPROT P9WPS1 atpE

Download SDF file

3-Quinolineethanol, 6-bromo-alpha-[2-(dimethylamino)ethyl]-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-, (alphaS,betaR)-

Formula:
C32H31BrN2O2

Calculated chemical properties:

MW 555.49
NB_atoms 37
XLogP 7.13
PSA 35.601
NB_HD 1
NB_HA 4
fsp3 0.22
Lipinski(0=no;1=yes) 0

FDA
NDA 204384 (pdf not found) INN (BEDAQUILINE FUMARATE) SIRTURO (JANSSEN THERAP) APPROVAL= AP YEAR= 2012