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]
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
PubChem CID
135398675
ChEBI ID
CHEMBL43000
CAS Number
37589-80-3
UNII
EJ7Q9D2M9D
DrugBank ID
DB01864
TTD ID
D0Q5XD

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Guanine nucleotide-binding protein subunit alpha-13 (GNA13) OTVDL515 GNA13_HUMAN Protein Interaction/Cellular Processes [2]
Pleckstrin (PLEK) OTB73XXA PLEK_HUMAN Post-Translational Modifications [3]
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 The orphan receptor GPR55 is a novel cannabinoid receptor. Br J Pharmacol. 2007 Dec;152(7):1092-101.
3 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.