Details of the Drug

General Information of Drug (ID: DMQ2C8X)

• Drug Name: AdcAhxArg4Lys-PEGOMe
• Synonyms: CHEMBL426336

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1248.4
  Topological Polar Surface Area (xlogp); -8.2
  Rotatable Bond Count (rotbonds); 44
  Hydrogen Bond Donor Count (hbonddonor); 19
  Hydrogen Bond Acceptor Count (hbondacc); 21
• Chemical Identifiers:
  Formula: C51H93N25O12
  IUPAC Name: (2S,3S,4R,5R)-N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[6-amino-1-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-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: COCCOCCNC(=O)C(CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
  InChI: InChI=1S/C51H93N25O12/c1-86-25-26-87-24-23-63-41(80)29(11-4-5-17-52)72-43(82)31(13-8-20-65-49(56)57)74-45(84)33(15-10-22-67-51(60)61)75-44(83)32(14-9-21-66-50(58)59)73-42(81)30(12-7-19-64-48(54)55)71-34(77)16-3-2-6-18-62-46(85)38-36(78)37(79)47(88-38)76-28-70-35-39(53)68-27-69-40(35)76/h27-33,36-38,47,78-79H,2-26,52H2,1H3,(H,62,85)(H,63,80)(H,71,77)(H,72,82)(H,73,81)(H,74,84)(H,75,83)(H2,53,68,69)(H4,54,55,64)(H4,56,57,65)(H4,58,59,66)(H4,60,61,67)/t29?,30-,31-,32-,33-,36-,37+,38-,47+/m0/s1
  InChIKey: JBQKHDQXRCCDGW-NZDGIOGASA-N
• Cross-matching ID:
  PubChem CID: 44387499
  TTD ID: D02GEW

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.
• [2] Inhibitors of protein kinase C. 1. 2,3-Bisarylmaleimides. J Med Chem. 1992 Jan;35(1):177-84.
• [3] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
• [4] Adenosine-5'-carboxylic acid peptidyl derivatives as inhibitors of protein kinases. Bioorg Med Chem Lett. 1999 May 17;9(10):1447-52.
• [5] Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry. J Med Chem. 2005 Sep 8;48(18):5613-38. Address
• [6] 4-arylazo-3,5-diamino-1H-pyrazole CDK inhibitors: SAR study, crystal structure in complex with CDK2, selectivity, and cellular effects. J Med Chem. 2006 Nov 2;49(22):6500-9.
• [7] Biological evaluation of a multi-targeted small molecule inhibitor of tumor-induced angiogenesis. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1950-3.