Details of the Drug

General Information of Drug (ID: DMPUAFC)

• Drug Name: AdoC(beta-Ala)2AlaArg6
• Synonyms: CHEMBL610875

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1431.6
  Logarithm of the Partition Coefficient (xlogp); -12.1
  Rotatable Bond Count (rotbonds); 46
  Hydrogen Bond Donor Count (hbonddonor); 25
  Hydrogen Bond Acceptor Count (hbondacc); 24
• Chemical Identifiers:
  Formula: C55H98N32O14
  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]propanoylamino]propanoylamino]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)CCNC(=O)CCNC(=O)[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C(N=CN=C32)N)O)O
  InChI: InChI=1S/C55H98N32O14/c1-26(80-34(89)15-22-69-33(88)14-23-70-47(98)38-36(90)37(91)48(101-38)87-25-79-35-39(56)77-24-78-40(35)87)41(92)81-27(8-2-16-71-50(57)58)42(93)82-28(9-3-17-72-51(59)60)43(94)83-29(10-4-18-73-52(61)62)44(95)84-30(11-5-19-74-53(63)64)45(96)85-31(12-6-20-75-54(65)66)46(97)86-32(49(99)100)13-7-21-76-55(67)68/h24-32,36-38,48,90-91H,2-23H2,1H3,(H,69,88)(H,70,98)(H,80,89)(H,81,92)(H,82,93)(H,83,94)(H,84,95)(H,85,96)(H,86,97)(H,99,100)(H2,56,77,78)(H4,57,58,71)(H4,59,60,72)(H4,61,62,73)(H4,63,64,74)(H4,65,66,75)(H4,67,68,76)/t26-,27-,28-,29-,30-,31-,32-,36+,37-,38+,48?/m1/s1
  InChIKey: QDXYEHKCQQMPGT-LSDLINHMSA-N
• Cross-matching ID:
  PubChem CID: 46877391
  TTD ID: D0RC8H

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.