Details of the Drug

General Information of Drug (ID: DMGA9U7)

• Drug Name: C4-MAD
• Synonyms: C4-MAD; AC1O51QQ; CHEMBL1170847; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-2-methyl-but-2-enoxy]phosphoryl]methyl]phosphinic acid; 9H-Purin-6-amine, 9-[5-O-[[[[[(2E)-4-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-2-methyl-2-butenyl]oxy]hydroxyphosphinyl]methyl]hydroxyphosphinyl]pentofuranosyl]-

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 685.5
  Logarithm of the Partition Coefficient (xlogp); -1.2
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 17
• Chemical Identifiers:
  Formula: C26H33N5O13P2
  IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid
  Canonical SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/COP(=O)(CP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
  InChI: InChI=1S/C26H33N5O13P2/c1-12(4-5-14-19(32)17-15(7-41-26(17)35)13(2)22(14)40-3)6-42-45(36,37)11-46(38,39)43-8-16-20(33)21(34)25(44-16)31-10-30-18-23(27)28-9-29-24(18)31/h4,9-10,16,20-21,25,32-34H,5-8,11H2,1-3H3,(H,36,37)(H,38,39)(H2,27,28,29)/b12-4+/t16-,20-,21-,25-/m1/s1
  InChIKey: MCYWJNDIVYMDSF-AWOYCZEKSA-N
• Cross-matching ID:
  PubChem CID: 6475540
  TTD ID: D03HDS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inosine-5'-monophosphate dehydrogenase 2 (IMPDH2)	TTTB4UP	IMDH2_HUMAN	Inhibitor	[1]

References

• [1] Novel mycophenolic adenine bis(phosphonate) analogues as potential differentiation agents against human leukemia. J Med Chem. 2002 Jan 31;45(3):703-12.