Details of the Drug

General Information of Drug (ID: DMVGARN)

Drug Name
(O10eq)-beta-alanylryanodine
Synonyms CHEMBL282089; (O10eq)-beta-alanylryanodine
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): 3 Molecular Weight (mw) 564.6
Logarithm of the Partition Coefficient (xlogp) -0.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C28H40N2O10
IUPAC Name
[(2R,7S,12R)-2-(3-aminopropanoyloxy)-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)CCN)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
InChI
InChI=1S/C28H40N2O10/c1-14(2)25(35)20(39-19(32)16-7-6-12-30-16)26(36)21(4)13-24(34)22(25,5)28(26,37)27(40-24)18(38-17(31)9-11-29)15(3)8-10-23(21,27)33/h6-7,12,14-15,18,20,30,33-37H,8-11,13,29H2,1-5H3/t15?,18-,20-,21+,22?,23?,24?,25?,26?,27?,28?/m1/s1
InChIKey
RNYNXNCQNFQWFI-UHHIQCFMSA-N
Cross-matching ID
PubChem CID
44275867
TTD ID
D0S6KD

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.