Details of the Drug

General Information of Drug (ID: DMAYSGI)

Drug Name
Di-Benzyloxycarbonyl-guanidino acetylryanodine
Synonyms CHEMBL416926; Di-Benzyloxycarbonyl-guanidino acetylryanodine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 860.9
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C44H52N4O14
IUPAC Name
[(2R,7S,12R)-2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]acetyl]oxy-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Canonical SMILES
CC1CCC2([C@@]3(CC4(C5(C([C@H](C3(C5(C2([C@@H]1OC(=O)CN=C(NC(=O)OCC6=CC=CC=C6)NC(=O)OCC7=CC=CC=C7)O4)O)O)OC(=O)C8=CC=CN8)(C(C)C)O)C)O)C)O
InChI
InChI=1S/C44H52N4O14/c1-25(2)41(55)33(61-32(50)29-17-12-20-45-29)42(56)37(4)24-40(54)38(41,5)44(42,57)43(62-40)31(26(3)18-19-39(37,43)53)60-30(49)21-46-34(47-35(51)58-22-27-13-8-6-9-14-27)48-36(52)59-23-28-15-10-7-11-16-28/h6-17,20,25-26,31,33,45,53-57H,18-19,21-24H2,1-5H3,(H2,46,47,48,51,52)/t26?,31-,33-,37+,38?,39?,40?,41?,42?,43?,44?/m1/s1
InChIKey
NQGUDUOLYOZNBB-UTTPSZOSSA-N
Cross-matching ID
PubChem CID
44275895
TTD ID
D0G2RB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ryanodine receptor 1 (RYR1) TTU5CIX RYR1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Amino- and guanidinoacylryanodines: basic ryanodine esters with enhanced affinity for the sarcoplasmic reticulum Ca(2+)-release channel. J Med Chem. 1993 May 14;36(10):1319-23.