Details of the Drug

General Information of Drug (ID: DM97W5T)

• Drug Name: (O10eq)-guanidino acetylryanodine
• Synonyms: CHEMBL435362; (O10eq)-guanidino acetylryanodine

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 592.6
  Logarithm of the Partition Coefficient (xlogp); -1.2
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C28H40N4O10
  IUPAC Name: [(2R,7S,12R)-2-[2-(diaminomethylideneamino)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(N)N)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
  InChI: InChI=1S/C28H40N4O10/c1-13(2)25(37)19(41-18(34)15-7-6-10-31-15)26(38)21(4)12-24(36)22(25,5)28(26,39)27(42-24)17(14(3)8-9-23(21,27)35)40-16(33)11-32-20(29)30/h6-7,10,13-14,17,19,31,35-39H,8-9,11-12H2,1-5H3,(H4,29,30,32)/t14?,17-,19-,21+,22?,23?,24?,25?,26?,27?,28?/m1/s1
  InChIKey: JJIABRHLFSNGBC-BTZWEUFCSA-N
• Cross-matching ID:
  PubChem CID: 44275894
  TTD ID: D0J6WG

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.