Details of the Drug

General Information of Drug (ID: DMPYK1T)

Drug Name

(O10eq)-Benzyloxycarbonyl-beta-alanylryanodine

Synonyms

CHEMBL435162; (O10eq)-Benzyloxycarbonyl-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): 4

Molecular Weight (mw)

698.8

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C36H46N2O12
IUPAC Name: [(2R,7S,12R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-2-[3-(phenylmethoxycarbonylamino)propanoyloxy]-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)CCNC(=O)OCC6=CC=CC=C6)O4)O)O)OC(=O)C7=CC=CN7)(C(C)C)O)C)O)C)O
InChI: InChI=1S/C36H46N2O12/c1-20(2)33(44)27(49-26(40)23-12-9-16-37-23)34(45)29(4)19-32(43)30(33,5)36(34,46)35(50-32)25(21(3)13-15-31(29,35)42)48-24(39)14-17-38-28(41)47-18-22-10-7-6-8-11-22/h6-12,16,20-21,25,27,37,42-46H,13-15,17-19H2,1-5H3,(H,38,41)/t21?,25-,27-,29+,30?,31?,32?,33?,34?,35?,36?/m1/s1
InChIKey: YNAMTGCWRIKJBG-IQCGZQJLSA-N

Cross-matching ID

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.