Details of the Drug

General Information of Drug (ID: DMSYMRJ)

• Drug Name: AdcAhxArg4NH(CH2)6NH2
• Synonyms: CHEMBL263964

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1117.3
  Logarithm of the Partition Coefficient (xlogp); -6.9
  Rotatable Bond Count (rotbonds); 38
  Hydrogen Bond Donor Count (hbonddonor); 18
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C46H84N24O9
  IUPAC Name: (2S,3S,4R,5R)-N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(6-aminohexylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide
  Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCN)O)O)N
  InChI: InChI=1S/C46H84N24O9/c47-17-5-1-2-6-18-57-37(74)26(12-8-20-59-43(49)50)67-39(76)28(14-10-22-61-45(53)54)69-40(77)29(15-11-23-62-46(55)56)68-38(75)27(13-9-21-60-44(51)52)66-30(71)16-4-3-7-19-58-41(78)34-32(72)33(73)42(79-34)70-25-65-31-35(48)63-24-64-36(31)70/h24-29,32-34,42,72-73H,1-23,47H2,(H,57,74)(H,58,78)(H,66,71)(H,67,76)(H,68,75)(H,69,77)(H2,48,63,64)(H4,49,50,59)(H4,51,52,60)(H4,53,54,61)(H4,55,56,62)/t26-,27-,28-,29-,32-,33+,34-,42+/m0/s1
  InChIKey: AKYVNHGFJFUSDY-HYKQOWLKSA-N
• Cross-matching ID:
  PubChem CID: 44387500
  TTD ID: D00OCS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
cAMP protein kinase type II-beta (PRKAR2B)	TTW4Y2M	KAP3_HUMAN	Inhibitor	[1]
cAMP-dependent protein kinase A type I (PRKAR1A)	TTNAHEX	KAP0_HUMAN	Inhibitor	[1]

References

• [1] Liquid-phase synthesis of a pegylated adenosine-oligoarginine conjugate, cell-permeable inhibitor of cAMP-dependent protein kinase. Bioorg Med Chem Lett. 2003 Sep 15;13(18):3035-9.