Details of the Drug

General Information of Drug (ID: DMCUJH5)

Drug Name

Bo(15)PZ

Synonyms

CHEMBL198982; Bo(15)PZ

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

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

849.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

17

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

11

Chemical Identifiers

Formula: C44H50BF2N9O4S
IUPAC Name: 6-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]hexanamide
Canonical SMILES: [B-]1(N2C(=CC=C2CCC(=O)NCCCCCC(=O)NCCCCN3CCN(CC3)CC(=O)N4C5=CC=CC=C5C(=O)NC6=C4N=CC=C6)C=C7[N+]1=C(C=C7)C8=CC=CS8)(F)F
InChI: InChI=1S/C44H50BF2N9O4S/c46-45(47)55-32(15-16-33(55)30-34-17-19-38(56(34)45)39-13-9-29-61-39)18-20-41(58)49-21-5-1-2-14-40(57)48-22-6-7-24-52-25-27-53(28-26-52)31-42(59)54-37-12-4-3-10-35(37)44(60)51-36-11-8-23-50-43(36)54/h3-4,8-13,15-17,19,23,29-30H,1-2,5-7,14,18,20-22,24-28,31H2,(H,48,57)(H,49,58)(H,51,60)
InChIKey: AZMSBCBXXBLHQP-UHFFFAOYSA-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 M1 (CHRM1)	TTZ9SOR	ACM1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Muscarinic acetylcholine receptor M1 (CHRM1)	DTT	CHRM1	5.59E-01	0.19	0.41

Molecular Expression Atlas (MEA)

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References

1	On the use of nonfluorescent dye labeled ligands in FRET-based receptor binding studies. J Med Chem. 2005 Dec 1;48(24):7847-59.