Details of the Drug

General Information of Drug (ID: DMRSZGB)

Drug Name

(O10eq)-beta-alanyl-anhydro-ryanodine

Synonyms

CHEMBL28261; (O10eq)-beta-alanyl-anhydro-ryanodine

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

546.6

Logarithm of the Partition Coefficient (xlogp)

-0.5

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C28H38N2O9
IUPAC Name: [(5R,7S,12R)-12-(3-aminopropanoyloxy)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate
Canonical SMILES: CC1CCC2([C@@]3(CC(=O)OC2([C@@H]1OC(=O)CCN)C4(C3([C@@H](C(=C4C)C(C)C)OC(=O)C5=CC=CN5)O)O)C)O
InChI: InChI=1S/C28H38N2O9/c1-14(2)20-16(4)26(35)27(36,22(20)38-23(33)17-7-6-12-30-17)24(5)13-19(32)39-28(26)21(37-18(31)9-11-29)15(3)8-10-25(24,28)34/h6-7,12,14-15,21-22,30,34-36H,8-11,13,29H2,1-5H3/t15?,21-,22-,24+,25?,26?,27?,28?/m1/s1
InChIKey: NJCSEUYLWFFKSS-FCKNYIKNSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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.