Drug General Information
Drug ID
D0B0ZQ
Former ID
DNC008154
Drug Name
RB 2
Drug Type
Small molecular drug
Indication Discovery agent Investigative [529152]
Structure
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2D MOL

3D MOL

Formula
C29H17ClN7Na3O11S3
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC<br />5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)[O-])Cl)S(=O)(=O)[O<br />-])S(=O)(=O)[O-])N.[Na+].[Na+].[Na+]
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
PubChem Compound ID
Target and Pathway
Target(s) P2Y purinoceptor 6 Target Info Inhibitor [530711]
5'-Nucleotidase Target Info Inhibitor [530711]
P2Y purinoceptor 2 Target Info Inhibitor [529152]
BioCyc Pathway Purine nucleotides degradation
Urate biosynthesis/inosine 5'-phosphate degradation
Adenosine nucleotides degradation
KEGG Pathway Neuroactive ligand-receptor interactionhsa00230:Purine metabolism
Pyrimidine metabolism
Nicotinate and nicotinamide metabolism
Metabolic pathwayshsa04080:Neuroactive ligand-receptor interaction
Inflammatory mediator regulation of TRP channels
NetPath Pathway IL5 Signaling Pathway
PANTHER Pathway Purine metabolism
Pyrimidine Metabolism
Pathway Interaction Database HIF-1-alpha transcription factor network
Reactome G alpha (q) signalling events
P2Y receptorsR-HSA-74259:Purine catabolismR-HSA-416476:G alpha (q) signalling events
P2Y receptors
Surfactant metabolism
WikiPathways Nucleotide GPCRs
GPCRs, Class A Rhodopsin-like
Gastrin-CREB signalling pathway via PKC and MAPK
GPCR ligand binding
GPCR downstream signalingWP2848:Differentiation Pathway
miR-targeted genes in muscle cell - TarBase
miR-targeted genes in lymphocytes - TarBase
miR-targeted genes in epithelium - TarBase
Metabolism of nucleotidesWP80:Nucleotide GPCRs
GPCR downstream signaling
References
Ref 529152Bioorg Med Chem Lett. 2008 Jan 1;18(1):223-7. Epub 2007 Oct 30.Combinatorial synthesis of anilinoanthraquinone derivatives and evaluation as non-nucleotide-derived P2Y2 receptor antagonists.
Ref 529152Bioorg Med Chem Lett. 2008 Jan 1;18(1):223-7. Epub 2007 Oct 30.Combinatorial synthesis of anilinoanthraquinone derivatives and evaluation as non-nucleotide-derived P2Y2 receptor antagonists.
Ref 530711J Med Chem. 2010 Mar 11;53(5):2076-86.Development of potent and selective inhibitors of ecto-5'-nucleotidase based on an anthraquinone scaffold.

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