Details of the Drug

General Information of Drug (ID: DM65B7Y)

• Drug Name: AdoC(betaAsp)2AlaArg6
• Synonyms: CHEMBL611127

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1519.6
  Logarithm of the Partition Coefficient (xlogp); -12.5
  Rotatable Bond Count (rotbonds); 48
  Hydrogen Bond Donor Count (hbonddonor); 27
  Hydrogen Bond Acceptor Count (hbondacc); 28
• Chemical Identifiers:
  Formula: C57H98N32O18
  IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[3-[[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-2-carboxypropanoyl]amino]-2-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
  Canonical SMILES: C[C@H](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)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)O)NC(=O)C(CNC(=O)C(CNC(=O)[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C(N=CN=C32)N)O)O)C(=O)O)C(=O)O
  InChI: InChI=1S/C57H98N32O18/c1-24(82-41(94)26(50(103)104)21-77-40(93)25(49(101)102)20-78-47(100)36-34(90)35(91)48(107-36)89-23-81-33-37(58)79-22-80-38(33)89)39(92)83-27(8-2-14-71-52(59)60)42(95)84-28(9-3-15-72-53(61)62)43(96)85-29(10-4-16-73-54(63)64)44(97)86-30(11-5-17-74-55(65)66)45(98)87-31(12-6-18-75-56(67)68)46(99)88-32(51(105)106)13-7-19-76-57(69)70/h22-32,34-36,48,90-91H,2-21H2,1H3,(H,77,93)(H,78,100)(H,82,94)(H,83,92)(H,84,95)(H,85,96)(H,86,97)(H,87,98)(H,88,99)(H,101,102)(H,103,104)(H,105,106)(H2,58,79,80)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)(H4,67,68,75)(H4,69,70,76)/t24-,25?,26?,27-,28-,29-,30-,31-,32-,34+,35-,36+,48?/m1/s1
  InChIKey: RAUBYAYMEJMYTN-VDLZJJBUSA-N
• Cross-matching ID:
  PubChem CID: 46877402
  TTD ID: D0KZ2I

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] Adenosine-5'-carboxylic acid peptidyl derivatives as inhibitors of protein kinases. Bioorg Med Chem Lett. 1999 May 17;9(10):1447-52.