Details of the Drug

General Information of Drug (ID: DMW579R)

Drug Name
PMID23083103C4
Synonyms GTPL6148
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): 5 Molecular Weight (mw) 901
Logarithm of the Partition Coefficient (xlogp) -5
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 26
Chemical Identifiers
Formula
C21H29ClN10O16P4S2
IUPAC Name
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@H](C(O3)COP(=O)(OP(=O)(C(P(=O)(O)OP(=S)(O)OC[C@@H]4[C@@H](C([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)Cl)O)S)O)O)N
InChI
InChI=1S/C21H29ClN10O16P4S2/c22-21(49(37,38)47-51(41,53)43-1-7-11(33)13(35)19(45-7)31-5-29-9-15(23)25-3-27-17(9)31)50(39,40)48-52(42,54)44-2-8-12(34)14(36)20(46-8)32-6-30-10-16(24)26-4-28-18(10)32/h3-8,11-14,19-21,33-36H,1-2H2,(H,37,38)(H,39,40)(H,41,53)(H,42,54)(H2,23,25,27)(H2,24,26,28)/t7-,8?,11+,12+,13?,14+,19-,20-,21?,51?,52?/m1/s1
InChIKey
SQXLFBVOQBYLCG-BUWSHSPFSA-N
Cross-matching ID
PubChem CID
73755176
TTD ID
D0U2CJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 12 (P2RY12) TTZ1DT0 P2Y12_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Modified diadenosine tetraphosphates with dual specificity for P2Y1 and P2Y12 are potent antagonists of ADP-induced platelet activation. J Thromb Haemost. 2012 Dec;10(12):2573-80.