Details of the Drug

General Information of Drug (ID: DMMWNPT)

Drug Name
AdoC(GABA)Arg6
Synonyms CHEMBL611125
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) 1303.4
Logarithm of the Partition Coefficient (xlogp) -10.8
Rotatable Bond Count (rotbonds) 42
Hydrogen Bond Donor Count (hbonddonor) 23
Hydrogen Bond Acceptor Count (hbondacc) 22
Chemical Identifiers
Formula
C50H90N30O12
IUPAC Name
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-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)NCCCC(=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/C50H90N30O12/c51-35-31-36(72-22-71-35)80(23-73-31)43-33(83)32(82)34(92-43)42(89)64-15-7-14-30(81)74-24(8-1-16-65-45(52)53)37(84)75-25(9-2-17-66-46(54)55)38(85)76-26(10-3-18-67-47(56)57)39(86)77-27(11-4-19-68-48(58)59)40(87)78-28(12-5-20-69-49(60)61)41(88)79-29(44(90)91)13-6-21-70-50(62)63/h22-29,32-34,43,82-83H,1-21H2,(H,64,89)(H,74,81)(H,75,84)(H,76,85)(H,77,86)(H,78,87)(H,79,88)(H,90,91)(H2,51,71,72)(H4,52,53,65)(H4,54,55,66)(H4,56,57,67)(H4,58,59,68)(H4,60,61,69)(H4,62,63,70)/t24-,25-,26-,27-,28-,29-,32+,33-,34+,43?/m1/s1
InChIKey
RAWZLEKTUTUGLH-PYGBFABJSA-N
Cross-matching ID
PubChem CID
46877400
TTD ID
D02ZWX

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.