Details of the Drug

General Information of Drug (ID: DMJ9ML8)

• Drug Name: PSB-6426
• Synonyms: PSB-6426; CHEMBL469212; GTPL9033; SCHEMBL13210969; BDBM50262249; compound 19a [PMID: 18630897]; (2S,3S,4R,5R)-N-[2-[4-(diethoxyphosphorylmethyl)anilino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide; 4-[2-((2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofurane-2-carboxamido)ethylamido-]benzylphosphonic Acid Diethyl Ester

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 540.5
  Logarithm of the Partition Coefficient (xlogp); -1.6
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C22H29N4O10P
  IUPAC Name: (2S,3S,4R,5R)-N-[2-[4-(diethoxyphosphorylmethyl)anilino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
  Canonical SMILES: CCOP(=O)(CC1=CC=C(C=C1)NC(=O)CNC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)OCC
  InChI: InChI=1S/C22H29N4O10P/c1-3-34-37(33,35-4-2)12-13-5-7-14(8-6-13)24-16(28)11-23-20(31)19-17(29)18(30)21(36-19)26-10-9-15(27)25-22(26)32/h5-10,17-19,21,29-30H,3-4,11-12H2,1-2H3,(H,23,31)(H,24,28)(H,25,27,32)/t17-,18+,19-,21+/m0/s1
  InChIKey: AEVBPXDFDKBGLT-YOUFYPILSA-N
• Cross-matching ID:
  PubChem CID: 24949079
  TTD ID: D0R2UZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ectonucleoside triphosphate diphosphohydrolase 1 (CD39)	TTYM8DJ	ENTP1_HUMAN	Inhibitor	[1]

References

• [1] Selective nucleoside triphosphate diphosphohydrolase-2 (NTPDase2) inhibitors: nucleotide mimetics derived from uridine-5'-carboxamide. J Med Chem. 2008 Aug 14;51(15):4518-28.