EcoDrugPlus


Trade Names	SIRTURO
Synonyms	Bedaquiline fumarate R-403323 R403323 Sirturo
Status
Molecule Category	Mixture
UNII	P04QX2C1A5

Trade Names

SIRTURO

Synonyms

Bedaquiline fumarate

R-403323

R403323

Sirturo

Status

Molecule Category

Mixture

UNII

P04QX2C1A5


InChI Key	ZLVSPMRFRHMMOY-WWCCMVHESA-N
Smiles	COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O
InChI	InChI=1S/C32H31BrN2O2.C4H4O4/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;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1

InChI Key

ZLVSPMRFRHMMOY-WWCCMVHESA-N

Smiles

COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O

InChI

InChI=1S/C32H31BrN2O2.C4H4O4/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;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1

Property Name	Value
Molecular Formula	C36H35BrN2O6
Molecular Weight	671.59
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

Property Name

Value

Molecular Formula

C36H35BrN2O6

Molecular Weight

671.59

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

Mechanism of Action	Action	Reference
ATP synthase inhibitor	INHIBITOR	PubMed DailyMed

Mechanism of Action

Action

Reference

ATP synthase inhibitor

INHIBITOR

PubMed DailyMed

Resources	Reference
ChEBI	72295
ChEMBL	CHEMBL2105700
FDA SRS	P04QX2C1A5
PubChem	24812732
SureChEMBL	SCHEMBL20496928

Resources

Reference

ChEBI

ChEMBL

FDA SRS

PubChem

SureChEMBL

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

BEDAQUILINE FUMARATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References