Details of the Drug

General Information of Drug (ID: DMSV8XM)

Drug Name

(O10eq)-beta-guanidinopropionylryanodine

Synonyms

CHEMBL27669; (O10eq)-beta-guanidinopropionylryanodine

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): 3

Molecular Weight (mw)

606.7

Logarithm of the Partition Coefficient (xlogp)

-1.5

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C29H42N4O10
IUPAC Name: [(2R,7S,12R)-2-[3-(diaminomethylideneamino)propanoyloxy]-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)CCN=C(N)N)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
InChI: InChI=1S/C29H42N4O10/c1-14(2)26(38)20(42-19(35)16-7-6-11-32-16)27(39)22(4)13-25(37)23(26,5)29(27,40)28(43-25)18(15(3)8-10-24(22,28)36)41-17(34)9-12-33-21(30)31/h6-7,11,14-15,18,20,32,36-40H,8-10,12-13H2,1-5H3,(H4,30,31,33)/t15?,18-,20-,22+,23?,24?,25?,26?,27?,28?,29?/m1/s1
InChIKey: ZCZPMYVYWWNDNA-IYRTUPHRSA-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.