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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

840.1

Topological Polar Surface Area

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.
3	Clinical pipeline report, company report or official report of Agenus.
4	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5	Discovery of AB680: A Potent and Selective Inhibitor of CD73. J Med Chem. 2020 Oct 22;63(20):11448-11468.
6	ClinicalTrials.gov (NCT04322006) A Phase I/II Study of TJ004309 for Advanced Solid Tumor. U.S. National Institutes of Health.
7	Clinical pipeline report, company report or official report of Corvus Pharmaceuticals.
8	CD73's Potential as an Immunotherapy Target in Gastrointestinal Cancers. Front Immunol. 2020 Apr 15;11:508.
9	Clinical pipeline report, company report or official report of Surface oncology.
10	Ectonucleotidase inhibitors: a patent review (2011-2016).Expert Opin Ther Pat. 2017 Dec;27(12):1291-1304.
11	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
12	Cloning, functional expression and tissue distribution of the human P2Y6 receptor. Biochem Biophys Res Commun. 1996 May 15;222(2):303-8.
13	Synthesis and potency of novel uracil nucleotides and derivatives as P2Y2 and P2Y6 receptor agonists. Bioorg Med Chem. 2008 Jun 15;16(12):6319-32.
14	Diisothiocyanate derivatives as potent, insurmountable antagonists of P2Y6 nucleotide receptors. Biochem Pharmacol. 2004 May 1;67(9):1763-70.
15	P2 receptors activated by uracil nucleotides--an update. Curr Med Chem. 2006;13(3):289-312.
16	Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.
17	Safety of aerosolized INS 365 in patients with mild to moderate cystic fibrosis: results of a phase I multi-center study. Pediatr Pulmonol. 2001 Aug;32(2):122-8.
18	Pharmacological selectivity of the cloned human P2U-purinoceptor: potent activation by diadenosine tetraphosphate. Br J Pharmacol. 1995 Sep;116(1):1619-27.
19	Synthesis and structure-activity relationships of uracil nucleotide derivatives and analogues as agonists at human P2Y2, P2Y4, and P2Y6 receptors. J Med Chem. 2006 Nov 30;49(24):7076-87.
20	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. (Target id: 324).