Details of the Drug

General Information of Drug (ID: DMW5HO0)

Drug Name
AdoC(Ahx)Arg6
Synonyms CHEMBL610874
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) 1331.5
Logarithm of the Partition Coefficient (xlogp) -10
Rotatable Bond Count (rotbonds) 44
Hydrogen Bond Donor Count (hbonddonor) 23
Hydrogen Bond Acceptor Count (hbondacc) 22
Chemical Identifiers
Formula
C52H94N30O12
IUPAC Name
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[6-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-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)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)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/C52H94N30O12/c53-37-33-38(74-24-73-37)82(25-75-33)45-35(85)34(84)36(94-45)44(91)66-17-3-1-2-16-32(83)76-26(10-4-18-67-47(54)55)39(86)77-27(11-5-19-68-48(56)57)40(87)78-28(12-6-20-69-49(58)59)41(88)79-29(13-7-21-70-50(60)61)42(89)80-30(14-8-22-71-51(62)63)43(90)81-31(46(92)93)15-9-23-72-52(64)65/h24-31,34-36,45,84-85H,1-23H2,(H,66,91)(H,76,83)(H,77,86)(H,78,87)(H,79,88)(H,80,89)(H,81,90)(H,92,93)(H2,53,73,74)(H4,54,55,67)(H4,56,57,68)(H4,58,59,69)(H4,60,61,70)(H4,62,63,71)(H4,64,65,72)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,45?/m1/s1
InChIKey
QLSCMEHEXBNFGR-FBEAYKSBSA-N
Cross-matching ID
PubChem CID
46877390
ChEBI ID
CHEMBL610874
TTD ID
D0QS6O
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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.