Details of the Drug

General Information of Drug (ID: DMGPRT7)

Drug Name

E339-3D6

Synonyms

E339-3D6; GTPL6187; 4-{[(1-{[2-(1-benzyl-3-methyl-1H-imidazol-3-ium-4-yl)-1-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]ethyl]carbamoyl}-5-({[12-({4-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-3-sulfobenzene}sulfonamido)dodecyl]carbamoyl}amino)pentyl)carbamoyl]methyl}-2-imino-3-methyl-2,3-dihydro-1,3-thiazol-3-ium tritrifluoroacetate

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

1747.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C78H105F9N13O16S3+
IUPAC Name: [9-[4-[12-[[6-[[3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-3H-1,3-thiazol-3-ium-4-yl)acetyl]amino]-6-oxohexyl]carbamoylamino]dodecylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetate
Canonical SMILES: CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCCC(C(=O)NC(CC5=C[N+](=CN5C)CC6=CC=CC=C6)C(=O)NC7CC[NH+](CC7)C)NC(=O)CC8=CSC(=N)[NH+]8C)S(=O)(=O)O.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C72H101N13O10S3.3C2HF3O2/c1-8-84(9-2)54-30-33-59-64(44-54)95-65-45-55(85(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)98(92,93)94)97(90,91)76-40-25-19-17-15-13-12-14-16-18-24-38-74-72(89)75-39-26-23-29-62(78-67(86)46-57-50-96-71(73)82(57)7)69(87)79-63(70(88)77-53-36-41-80(5)42-37-53)43-56-49-83(51-81(56)6)48-52-27-21-20-22-28-52;3*3-2(4,5)1(6)7/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73,76H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,77,78,79,86,87,88,89,92,93,94);3*(H,6,7)/p+1
InChIKey: SEZVZMIKECAWEG-UHFFFAOYSA-O

Cross-matching ID

PubChem CID: 73755182
TTD ID: D0J6UH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Apelin receptor (APLNR)	TTJ8E43	APJ_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 6187).
2	Identification and pharmacological properties of E339-3D6, the first nonpeptidic apelin receptor agonist. FASEB J. 2010 May;24(5):1506-17.