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
  ChEBI ID: CHEMBL469212
  TTD ID: D0R2UZ
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.