BEDAQUILINE

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Synonyms
Status
Molecule Category Free-form
ATC J04AK05
UNII 78846I289Y

Structure

InChI Key QUIJNHUBAXPXFS-XLJNKUFUSA-N
Smiles COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChI
InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H31BrN2O2
Molecular Weight 555.52
AlogP 7.13
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 45.59
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 370-370 - - -
Transporter Primary active transporter F-type and V-type ATPases
- - 500 - -
Unclassified protein
- 2.5-25 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bacillus sp. PS3
- - 500 - -
Homo sapiens
- 370-370 - - 35
Mycobacterium smegmatis
- 1-25 - - -
Mycobacterium tuberculosis H37Rv
- 50 - - -
Mycolicibacterium phlei DSM 43239 = CCUG 21000
- 20 - - -

Cross References

Resources Reference
ChEBI 72292
ChEMBL CHEMBL376488
DrugBank DB08903
DrugCentral 4741
FDA SRS 78846I289Y
Guide to Pharmacology 11171
KEGG C14122
PDB BQ1
PubChem 5388906
SureChEMBL SCHEMBL295482
ZINC ZINC000004655029
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