Details of the Drug

General Information of Drug (ID: DMLJMOD)

• Drug Name: Benzyloxycarbonyl-glycylryanodine
• Synonyms: Benzyloxycarbonyl-glycylryanodine; CHEMBL28383

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 684.7
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C35H44N2O12
  IUPAC Name: [(2R,7S,12R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxy-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)CNC(=O)OCC6=CC=CC=C6)O4)O)O)OC(=O)C7=CC=CN7)(C(C)C)O)C)O)C)O
  InChI: InChI=1S/C35H44N2O12/c1-19(2)32(43)26(48-25(39)22-12-9-15-36-22)33(44)28(4)18-31(42)29(32,5)35(33,45)34(49-31)24(20(3)13-14-30(28,34)41)47-23(38)16-37-27(40)46-17-21-10-7-6-8-11-21/h6-12,15,19-20,24,26,36,41-45H,13-14,16-18H2,1-5H3,(H,37,40)/t20?,24-,26-,28+,29?,30?,31?,32?,33?,34?,35?/m1/s1
  InChIKey: ZJAWJJNLZWLOIL-JIVHGXQSSA-N
• Cross-matching ID:
  PubChem CID: 44275860
  TTD ID: D01MHP

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]

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.