API and parent drug

Elobixibat

CAS 439087-18-0 · C36H45N3O7S2 · 6 related records

01API identity and structure

2D structurePubChem CID 9939892
2D structure: Elobixibat, CAS 439087-18-0
Structure of Elobixibat (CAS 439087-18-0). LazyChem record. Source identity: PubChem CID 9939892. Confirm the identifiers before analytical use.Download structure image
API / medicine nameElobixibat
CAS RN439087-18-0
PubChem CID9939892
Molecular formulaC36H45N3O7S2
Molecular weight695.9 g/mol
IUPAC name2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
Defined stereocentres1
Unassigned stereocentres0
SMILESCCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC
InChINot listed
InChIKeyXFLQIRAKKLNXRQ-UUWRZZSWSA-N

02Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres12D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

2 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 439087-18-0 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources