Details of the Drug

General Information of Drug (ID: DMDLHAB)

• Drug Name: AdoC(Aun)Arg6
• Synonyms: CHEMBL611121

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1401.6
  Logarithm of the Partition Coefficient (xlogp); -7.3
  Rotatable Bond Count (rotbonds); 49
  Hydrogen Bond Donor Count (hbonddonor); 23
  Hydrogen Bond Acceptor Count (hbondacc); 22
• Chemical Identifiers:
  Formula: C57H104N30O12
  IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[11-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]undecanoylamino]-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: C1=NC(=C2C(=N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)C(=O)NCCCCCCCCCCC(=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)O)O)N
  InChI: InChI=1S/C57H104N30O12/c58-42-38-43(79-29-78-42)87(30-80-38)50-40(90)39(89)41(99-50)49(96)71-22-8-6-4-2-1-3-5-7-21-37(88)81-31(15-9-23-72-52(59)60)44(91)82-32(16-10-24-73-53(61)62)45(92)83-33(17-11-25-74-54(63)64)46(93)84-34(18-12-26-75-55(65)66)47(94)85-35(19-13-27-76-56(67)68)48(95)86-36(51(97)98)20-14-28-77-57(69)70/h29-36,39-41,50,89-90H,1-28H2,(H,71,96)(H,81,88)(H,82,91)(H,83,92)(H,84,93)(H,85,94)(H,86,95)(H,97,98)(H2,58,78,79)(H4,59,60,72)(H4,61,62,73)(H4,63,64,74)(H4,65,66,75)(H4,67,68,76)(H4,69,70,77)/t31-,32-,33-,34-,35-,36-,39+,40-,41+,50?/m1/s1
  InChIKey: VPJLJWJUVPAMHK-MOSAXMBESA-N
• Cross-matching ID:
  PubChem CID: 46877396
  TTD ID: D08GIG

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.