Details of the Drug

General Information of Drug (ID: DMY7CN3)

Drug Name

BODIPY-pirenzepine

Synonyms

BoPz

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

764.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

14

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C40H43BF2N8O3S
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
Canonical SMILES: B(N1C(=CC=C1/C=C/2\\C=CC(=N2)C3=CC=CS3)CCC(=O)NCCCCCCN4CCN(CC4)CC(=O)N5C6=CC=CC=C6C(=O)NC7=C5N=CC=C7)(F)F
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+
InChIKey: QGXCAYBSIKPOHP-ORIPQNMZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor (CHRM)	TTOXS3C	NOUNIPROTAC	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8604).
2	Pirenzepine promotes the dimerization of muscarinic M1 receptors through a three-step binding process. J Biol Chem. 2009 Jul 17;284(29):19533-43.