Details of the Drug

General Information of Drug (ID: DMGRWA3)

• Drug Name: ANHYDRORYANIDINE
• Synonyms: anhydroryanidine; CHEMBL283783; BDBM50044991; 2,6,9,11,13,14-hexahydroxy-11-isopropyl-7,10-dimethyl-3-methylene-(2R,7S,12R)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl 1H-2-pyrrolecarboxylate(Dehydroryanodine); 2,6,9,11,13,14-hexahydroxy-11-isopropyl-7,10-dimethyl-3-methylene-(1R,7S,9S,12R)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl 1H-2-pyrrolecarboxylate

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 491.5
  Logarithm of the Partition Coefficient (xlogp); -1.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C25H33NO9
  IUPAC Name: [(2R,7S,12R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
  Canonical SMILES: CC(C)C1([C@H](C2([C@]3(CC4(C1(C2(C5(C3(CCC(=C)[C@H]5O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O
  InChI: InChI=1S/C25H33NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12,15,17,26-27,29-33H,3,8-9,11H2,1-2,4-5H3/t15-,17-,18+,19?,20?,21?,22?,23?,24?,25?/m1/s1
  InChIKey: BPFNBBLVUYSFRK-MKKQGFNNSA-N
• Cross-matching ID:
  PubChem CID: 44275813
  TTD ID: D0U3DW

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.