BODIPY-pirenzepine   

GtoPdb Ligand ID: 8604

Synonyms: Bodipy[558/568]Pirenzepine | BoPz
 
Compound class: Synthetic organic
Comment: Fluorescence-labelled probe that binds to enhanced green fluorescent protein (EGFP)-fused muscarinic M1 receptors in living cells and facilitates real time monitoring [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 17
Topological polar surface area 148.86
Molecular weight 764.32
XLogP 5.11
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES O=C(CCc1ccc(n1B(F)F)C=C1C=CC(=N1)c1cccs1)NCCCCCCN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2
Isomeric SMILES O=C(CCc1ccc(n1B(F)F)/C=C/1\C=CC(=N1)c1cccs1)NCCCCCCN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2
InChI InChI=1S/C40H43BF2N8O3S/c42-41(43)51-30(14-15-31(51)27-29-13-17-33(46-29)36-12-8-26-55-36)16-18-37(52)44-19-5-1-2-6-21-48-22-24-49(25-23-48)28-38(53)50-35-11-4-3-9-32(35)40(54)47-34-10-7-20-45-39(34)50/h3-4,7-15,17,20,26-27H,1-2,5-6,16,18-19,21-25,28H2,(H,44,52)(H,47,54)/b29-27+
InChI Key QGXCAYBSIKPOHP-ORIPQNMZSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[1-difluoroboranyl-5-[(E)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[6-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]hexyl]propanamide
Synonyms
Bodipy[558/568]Pirenzepine | BoPz
Database Links
GtoPdb PubChem SID 252166805
PubChem CID 101244456
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