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Pharmaceutical impurity

Bedaquiline Fumarate salt

Bedaquiline Fumarate salt is listed in the pharmaceutical impurity collection under CAS 845533-86-0. Its represented structure has formula C36H35BrN2O6 and a calculated molecular weight of 671.59 g/mol.

2D chemical structure

O N B r O H N O H O O O H ( R ) ( S ) ( E )

Chemical identity

Catalog name
Bedaquiline Fumarate salt
Common name
Bedaquiline Fumarate salt
Chemical name
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;(E)-but-2-enedioic acid
CAS
845533-86-0
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
InChIKey
ZLVSPMRFRHMMOY-WWCCMVHESA-N

Record ID: A5589e88f725d

Computed properties

C36H35BrN2O6 Molecular formula
671.588 g/molMolecular weight
670.1678 DaMonoisotopic exact mass
120.19 ŲTopological polar surface area
6.8423 Calculated LogP (Wildman–Crippen)
179.7074 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
3 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

Br C H N O 0 8 16 24 32 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight671.58894.34
Calculated LogP (Wildman–Crippen)6.842396.90
Topological polar surface area120.1981.85
Hydrogen-bond acceptors675.83
Hydrogen-bond donors381.39
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC36H35BrN2O6dimensionless
Molecular weight671.588g/mol
Monoisotopic exact mass670.1678Da
Topological polar surface area120.19Ų
Calculated LogP (Wildman–Crippen)6.8423dimensionless
Molar refractivity (Wildman–Crippen)179.7074cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors3count
Rotatable bonds (strict)10count
Heavy atoms45count
Heteroatoms9count
Rings5count
Aromatic rings5count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles4count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1944fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area269.9058Ų
Valence electrons232count
Radical electrons0count
Bertz complexity1,804.3024index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Bedaquiline Fumarate salt

Qualification and safety assessment of Bedaquiline Fumarate salt

Explore toxicological qualification of Bedaquiline Fumarate salt and ICH M7 mutagenic impurity assessment of Bedaquiline Fumarate salt for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Bedaquiline Fumarate salt and acceptable intake and limit justification for Bedaquiline Fumarate salt. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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