API and parent drug

Bedaquiline

CAS 843663-66-1 · C32H31BrN2O2 · 3 related records

01API identity and structure

2D structurePubChem CID 5388906
2D structure: Bedaquiline, CAS 843663-66-1
Structure of Bedaquiline (CAS 843663-66-1). LazyChem record. Source identity: PubChem CID 5388906. Confirm the identifiers before analytical use.Download structure image
API / medicine nameBedaquiline
CAS RN843663-66-1
PubChem CID5388906
Molecular formulaC32H31BrN2O2
Molecular weight555.5 g/mol
IUPAC name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
Defined stereocentres2
Unassigned stereocentres0
SMILESCN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O
InChINot listed
InChIKeyQUIJNHUBAXPXFS-XLJNKUFUSA-N

02Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres22D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

4 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

03Structural nitrosamine screen

Record-level resultNo candidate is published

No record-level structural candidate is currently published for this identity.

This result does not predict manufacturing conditions, formation, analytical findings or absence of risk. A process-specific assessment is required.

04India status for this compound

The result below applies only to this exact compound identity and CAS number.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo exact reviewed identity entry was found. Generic, class, analogue, salt and isomer provisions were not evaluated. Confirm the current official schedule before a regulatory decision.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 843663-66-1 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources