Details of the Drug

General Information of Drug (ID: DMPSXR8)

Drug Name
NF340
Synonyms NF-340; NF 340
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 986.8
Topological Polar Surface Area Not Available
Rotatable Bond Count 10
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 15
Chemical Identifiers
Formula
C37H26N4Na4O15S4
IUPAC Name
tetrasodium;4-[[3-[[5-[(3,7-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-4-methylbenzoyl]amino]naphthalene-2,6-disulfonate
Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=C3C=C(C=CC3=CC(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)NC4=C(C=CC(=C4)C(=O)NC5=C6C=C(C=CC6=CC(=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C37H30N4O15S4.4Na/c1-19-3-5-23(35(42)38-33-17-27(59(51,52)53)11-21-7-9-25(15-29(21)33)57(45,46)47)13-31(19)40-37(44)41-32-14-24(6-4-20(32)2)36(43)39-34-18-28(60(54,55)56)12-22-8-10-26(16-30(22)34)58(48,49)50;;;;/h3-18H,1-2H3,(H,38,42)(H,39,43)(H2,40,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4
InChIKey
SJMHXBFWMZYDBY-UHFFFAOYSA-J
Cross-matching ID
PubChem CID
73755007
TTD ID
D0OR6C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 11 (P2RY11) TTYXPCO P2Y11_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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. (Ligand id: 1762).
2 Invited Lectures : Overviews Purinergic signalling: past, present and future. Purinergic Signal. 2006 May;2(1):1-324.
3 Characterization of a Ca2+ response to both UTP and ATP at human P2Y11 receptors: evidence for agonist-specific signaling. Mol Pharmacol. 2003 Jun;63(6):1356-63.
4 Pharmacological characterization of the human P2Y11 receptor. Br J Pharmacol. 1999 Nov;128(6):1199-206.
5 NAADP+ is an agonist of the human P2Y11 purinergic receptor. Cell Calcium. 2008 Apr;43(4):344-55.
6 NF546 [4,4'-(carbonylbis(imino-3,1-phenylene-carbonylimino-3,1-(4-methyl-phenylene)-carbonylimino))-bis(1,3-xylene-alpha,alpha'-diphosphonic acid) tetrasodium salt] is a non-nucleotide P2Y11 agonist and stimulates release of interleukin-8 from human monocyte-derived dendritic cells. J Pharmacol Exp Ther. 2010 Jan;332(1):238-47.
7 Synthesis and structure-activity relationships of suramin-derived P2Y11 receptor antagonists with nanomolar potency. J Med Chem. 2005 Nov 3;48(22):7040-8.