BEDAQUILINE FUMARATE

Search structure
Trade Names:
Synonyms:
Status: Approved (2012)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: P04QX2C1A5

Structure
InChI Key ZLVSPMRFRHMMOY-WWCCMVHESA-N
Smile 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

Physicochemical Descriptors

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

Pharmacology

Action Mechanism of Action Reference
INHIBITOR ATP synthase inhibitor PubMed DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

MCS

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Injury, poisoning and procedural complications
11.8
Investigations
11.68
Nervous system disorders
7.6
Respiratory, thoracic and mediastinal disorders
7.55
Gastrointestinal disorders
7.45
General disorders and administration site conditions
6.73
Cardiac disorders
6.52
Metabolism and nutrition disorders
6.42
Infections and infestations
5.79
Hepatobiliary disorders
5.51
Vascular disorders
4.15
Blood and lymphatic system disorders
3.87
Psychiatric disorders
2.86

Cross References

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