Details of the Drug

General Information of Drug (ID: DMP9RLE)

• Drug Name: RR(17)PZ
• Synonyms: CHEMBL220095; RR(17)PZ

Indication

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

• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 1122.4
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 25
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C57H71N9O11S2
  IUPAC Name: 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-oxo-6-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]hexyl]sulfamoyl]benzenesulfonate
  Canonical SMILES: CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCCCCC(=O)NCCOCCOCCN5CCN(CC5)CC(=O)N6C7=CC=CC=C7C(=O)NC8=C6N=CC=C8)S(=O)(=O)[O-]
  InChI: InChI=1S/C57H71N9O11S2/c1-5-64(6-2)41-19-22-45-50(37-41)77-51-38-42(65(7-3)8-4)20-23-46(51)55(45)47-24-21-43(39-52(47)79(72,73)74)78(70,71)60-26-13-9-10-18-53(67)58-27-33-75-35-36-76-34-32-62-28-30-63(31-29-62)40-54(68)66-49-17-12-11-15-44(49)57(69)61-48-16-14-25-59-56(48)66/h11-12,14-17,19-25,37-39,60H,5-10,13,18,26-36,40H2,1-4H3,(H2-,58,61,67,69,72,73,74)
  InChIKey: ZILZAZLHMFYYBB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10463948
  TTD ID: D09HXG

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]

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

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.