Details of the Drug

General Information of Drug (ID: DMRSCO2)

Drug Name
AdoC(Aoc)Arg6
Synonyms CHEMBL610876
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) 1359.6
Logarithm of the Partition Coefficient (xlogp) -9
Rotatable Bond Count (rotbonds) 46
Hydrogen Bond Donor Count (hbonddonor) 23
Hydrogen Bond Acceptor Count (hbondacc) 22
Chemical Identifiers
Formula
C54H98N30O12
IUPAC Name
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[8-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]octanoylamino]-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)NCCCCCCCC(=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/C54H98N30O12/c55-39-35-40(76-26-75-39)84(27-77-35)47-37(87)36(86)38(96-47)46(93)68-19-5-3-1-2-4-18-34(85)78-28(12-6-20-69-49(56)57)41(88)79-29(13-7-21-70-50(58)59)42(89)80-30(14-8-22-71-51(60)61)43(90)81-31(15-9-23-72-52(62)63)44(91)82-32(16-10-24-73-53(64)65)45(92)83-33(48(94)95)17-11-25-74-54(66)67/h26-33,36-38,47,86-87H,1-25H2,(H,68,93)(H,78,85)(H,79,88)(H,80,89)(H,81,90)(H,82,91)(H,83,92)(H,94,95)(H2,55,75,76)(H4,56,57,69)(H4,58,59,70)(H4,60,61,71)(H4,62,63,72)(H4,64,65,73)(H4,66,67,74)/t28-,29-,30-,31-,32-,33-,36+,37-,38+,47?/m1/s1
InChIKey
HBUMOBPTTFUJHS-FIYJFMLKSA-N
Cross-matching ID
PubChem CID
46877392
ChEBI ID
CHEMBL610876
TTD ID
D0F3XS
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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 Adenosine-5'-carboxylic acid peptidyl derivatives as inhibitors of protein kinases. Bioorg Med Chem Lett. 1999 May 17;9(10):1447-52.