Details of the Drug

General Information of Drug (ID: DMIARG7)

Drug Name

5'-Guanosine-Diphosphate-Monothiophosphate

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 (mw)

539.25

Logarithm of the Partition Coefficient (xlogp)

-4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C10H16N5O13P3S
IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphinothioyl hydrogen phosphate
Canonical SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
InChI: InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKey: XOFLBQFBSOEHOG-UUOKFMHZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Celldivision protein FtsZ (Bact ftsZ)	TT4W1VJ	FTSZ_WOLSP	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cannabinoid receptor 1 (CNR1)	OTEALO6G	CNR1_HUMAN	Protein Interaction/Cellular Processes	[2]
Cannabinoid receptor 2 (CNR2)	OTYP9P43	CNR2_HUMAN	Protein Interaction/Cellular Processes	[3]
Guanine nucleotide-binding protein subunit alpha-13 (GNA13)	OTVDL515	GNA13_HUMAN	Protein Interaction/Cellular Processes	[4]
Histamine H4 receptor (HRH4)	OTBJO49O	HRH4_HUMAN	Protein Interaction/Cellular Processes	[5]
Pleckstrin (PLEK)	OTB73XXA	PLEK_HUMAN	Post-Translational Modifications	[6]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	Molecular and Behavioral Pharmacological Characterization of Abused Synthetic Cannabinoids MMB- and MDMB-FUBINACA, MN-18, NNEI, CUMYL-PICA, and 5-Fluoro-CUMYL-PICA. J Pharmacol Exp Ther. 2018 May;365(2):437-446. doi: 10.1124/jpet.117.246983. Epub 2018 Mar 16.
3	Tamoxifen Isomers and Metabolites Exhibit Distinct Affinity and Activity at Cannabinoid Receptors: Potential Scaffold for Drug Development. PLoS One. 2016 Dec 9;11(12):e0167240. doi: 10.1371/journal.pone.0167240. eCollection 2016.
4	The orphan receptor GPR55 is a novel cannabinoid receptor. Br J Pharmacol. 2007 Dec;152(7):1092-101.
5	Cloning and characterization of a novel human histamine receptor. J Pharmacol Exp Ther. 2001 Mar;296(3):1058-66.
6	Phospholipase activation and secretion: evidence that PLA2, PLC, and PLD are not essential to exocytosis. Am J Physiol. 1996 Apr;270(4 Pt 1):C1153-63. doi: 10.1152/ajpcell.1996.270.4.C1153.