Details of the Drug

General Information of Drug (ID: DMPZB31)

Drug Name

NF546

Synonyms

NF-546

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):
4

Molecular Weight

1180.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

18

Hydrogen Bond Donor Count

10

Hydrogen Bond Acceptor Count

17

Chemical Identifiers

Formula: C47H44N6Na4O17P4
IUPAC Name: tetrasodium;[2-[[3-[[3-[[3-[[5-[[2,4-bis[[hydroxy(oxido)phosphoryl]methyl]phenyl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-[[hydroxy(oxido)phosphoryl]methyl]phenyl]methyl-hydroxyphosphinate
Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)CP(=O)(O)[O-])CP(=O)(O)[O-])NC(=O)C3=CC(=CC=C3)NC(=O)NC4=CC=CC(=C4)C(=O)NC5=C(C=CC(=C5)C(=O)NC6=C(C=C(C=C6)CP(=O)(O)[O-])CP(=O)(O)[O-])C.[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C47H48N6O17P4.4Na/c1-27-9-13-33(45(56)50-39-15-11-29(23-71(59,60)61)17-35(39)25-73(65,66)67)21-41(27)52-43(54)31-5-3-7-37(19-31)48-47(58)49-38-8-4-6-32(20-38)44(55)53-42-22-34(14-10-28(42)2)46(57)51-40-16-12-30(24-72(62,63)64)18-36(40)26-74(68,69)70;;;;/h3-22H,23-26H2,1-2H3,(H,50,56)(H,51,57)(H,52,54)(H,53,55)(H2,48,49,58)(H2,59,60,61)(H2,62,63,64)(H2,65,66,67)(H2,68,69,70);;;;/q;4*+1/p-4
InChIKey: GSMUPMANKNAMAS-UHFFFAOYSA-J

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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: 4046).
2	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.