Details of the Drug

General Information of Drug (ID: DMZYJHV)

• Drug Name: AdcAhxArg4Lys(biotin)-PEG-OMe
• Synonyms: CHEMBL413173

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1474.7
  Logarithm of the Partition Coefficient (xlogp); -7.4
  Rotatable Bond Count (rotbonds); 50
  Hydrogen Bond Donor Count (hbonddonor); 21
  Hydrogen Bond Acceptor Count (hbondacc); 23
• Chemical Identifiers:
  Formula: C61H107N27O14S
  IUPAC Name: (2S,3S,4R,5R)-N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-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(CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)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]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
  InChI: InChI=1S/C61H107N27O14S/c1-100-29-30-101-28-27-73-50(93)34(13-6-8-21-71-41(89)19-5-4-18-40-43-39(31-103-40)86-61(99)87-43)82-52(95)36(15-10-24-75-58(65)66)84-54(97)38(17-12-26-77-60(69)70)85-53(96)37(16-11-25-76-59(67)68)83-51(94)35(14-9-23-74-57(63)64)81-42(90)20-3-2-7-22-72-55(98)47-45(91)46(92)56(102-47)88-33-80-44-48(62)78-32-79-49(44)88/h32-40,43,45-47,56,91-92H,2-31H2,1H3,(H,71,89)(H,72,98)(H,73,93)(H,81,90)(H,82,95)(H,83,94)(H,84,97)(H,85,96)(H2,62,78,79)(H4,63,64,74)(H4,65,66,75)(H4,67,68,76)(H4,69,70,77)(H2,86,87,99)/t34?,35-,36-,37-,38-,39-,40-,43-,45-,46+,47-,56+/m0/s1
  InChIKey: HKRIJYTUBFTJDB-GQHJETKOSA-N
• Cross-matching ID:
  PubChem CID: 44387501
  TTD ID: D03GNM

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.