Details of the Drug

General Information of Drug (ID: DMCEFUW)

• Drug Name: RB 2
• Synonyms: CHEMBL223344; Cibacron Blue 3GA Agarose; Cibacron Blue 3GA Agarose, saline suspension; Cibacron Blue 3GA Agarose, Type 300, saline suspension; Cibacron Blue 3GA Agarose, Type 100, saline suspension; Cibacron Blue 3GA Agarose, saline suspension, Fast flow; Cibacron Blue 3GA Agarose, Type 1000, saline suspension; Cibacron Blue 3GA Agarose, Type 3000, saline suspension; Cibacron Blue 3GA Agarose, Type 3000-CL, saline suspension; Cibacron Blue 3GA Agarose, Type 3000-L, lyophilized powder

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 840.1
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 6
  Hydrogen Bond Donor Count; 4
  Hydrogen Bond Acceptor Count; 18
• Chemical Identifiers:
  Formula: C29H17ClN7Na3O11S3
  IUPAC Name: trisodium;1-amino-4-[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
  Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)[O-])Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+].[Na+]
  InChI: InChI=1S/C29H20ClN7O11S3.3Na/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39;;;/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37);;;/q;3*+1/p-3
  InChIKey: VZPXDCIISFTYOM-UHFFFAOYSA-K
• Cross-matching ID:
  PubChem CID: 9875920
  TTD ID: D0B0ZQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ecto-5'-nucleotidase (CD73)	TTK0O6Y	5NTD_HUMAN	Inhibitor	[2]
P2Y purinoceptor 2 (P2RY2)	TTOZHQC	P2RY2_HUMAN	Inhibitor	[1]
P2Y purinoceptor 6 (P2RY6)	TTNVSKA	P2RY6_HUMAN	Inhibitor	[2]

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
Ecto-5'-nucleotidase (CD73)	DTT	NT5E	9.56E-01	0.33	0.37

References

• [1] Combinatorial synthesis of anilinoanthraquinone derivatives and evaluation as non-nucleotide-derived P2Y2 receptor antagonists. Bioorg Med Chem Lett. 2008 Jan 1;18(1):223-7.
• [2] Development of potent and selective inhibitors of ecto-5'-nucleotidase based on an anthraquinone scaffold. J Med Chem. 2010 Mar 11;53(5):2076-86.