Details of the Drug

General Information of Drug (ID: DMSYMRJ)

Drug Name
AdcAhxArg4NH(CH2)6NH2
Synonyms CHEMBL263964
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1117.3
Topological Polar Surface Area (xlogp) -6.9
Rotatable Bond Count (rotbonds) 38
Hydrogen Bond Donor Count (hbonddonor) 18
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C46H84N24O9
IUPAC Name
(2S,3S,4R,5R)-N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(6-aminohexylamino)-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
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCCCCC(=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)NCCCCCCN)O)O)N
InChI
InChI=1S/C46H84N24O9/c47-17-5-1-2-6-18-57-37(74)26(12-8-20-59-43(49)50)67-39(76)28(14-10-22-61-45(53)54)69-40(77)29(15-11-23-62-46(55)56)68-38(75)27(13-9-21-60-44(51)52)66-30(71)16-4-3-7-19-58-41(78)34-32(72)33(73)42(79-34)70-25-65-31-35(48)63-24-64-36(31)70/h24-29,32-34,42,72-73H,1-23,47H2,(H,57,74)(H,58,78)(H,66,71)(H,67,76)(H,68,75)(H,69,77)(H2,48,63,64)(H4,49,50,59)(H4,51,52,60)(H4,53,54,61)(H4,55,56,62)/t26-,27-,28-,29-,32-,33+,34-,42+/m0/s1
InChIKey
AKYVNHGFJFUSDY-HYKQOWLKSA-N
Cross-matching ID
PubChem CID
44387500
TTD ID
D00OCS

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.