Details of the Drug

General Information of Drug (ID: DMYKB0S)

Drug Name

SCH-725739

Synonyms

SCH-725739

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1361.5

Logarithm of the Partition Coefficient (xlogp)

-2.1

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

15

Hydrogen Bond Acceptor Count (hbondacc)

30

Chemical Identifiers

Formula: C62H104O30S
IUPAC Name: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Canonical SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)O[C@H]5[C@@H]([C@H](O[C@H]([C@@H]5O)O[C@H]6C[C@H]7[C@@H]8CC[C@@H]([C@]8(CC=C7[C@@]9([C@@H]6C[C@H](CC9)OS(=O)(=O)O)C)C)[C@@](C)(CCCC(C)C)O)C)O)C)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O
InChI: InChI=1S/C62H104O30S/c1-23(2)12-11-17-62(10,76)36-14-13-31-30-21-35(33-20-29(92-93(77,78)79)15-18-60(33,8)32(30)16-19-61(31,36)9)86-57-48(75)51(39(66)26(5)83-57)89-59-53(91-56-45(72)42(69)38(65)25(4)82-56)47(74)50(28(7)85-59)88-58-52(90-55-44(71)41(68)37(64)24(3)81-55)46(73)49(27(6)84-58)87-54-43(70)40(67)34(63)22-80-54/h16,23-31,33-59,63-76H,11-15,17-22H2,1-10H3,(H,77,78,79)/t24-,25-,26-,27-,28-,29+,30+,31+,33-,34+,35+,36+,37+,38-,39-,40+,41+,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,60-,61+,62-/m1/s1
InChIKey: RRDLUYKZNPWVNX-HVARHZHCSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated sodium channel alpha Nav1.8 (SCN10A)	TT90XZ8	SCNAA_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Voltage-gated sodium channel alpha Nav1.8 (SCN10A)	DTT	SCN10A	9.89E-01	-0.16	-0.31

Molecular Expression Atlas (MEA)

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References

1	Novel steroidal saponins, Sch 725737 and Sch 725739, from a marine starfish, Novodinia antillensis. Bioorg Med Chem Lett. 2007 Oct 15;17(20):5543-7.