Details of the Drug

General Information of Drug (ID: DM9YJI8)

Drug Name

SCH-725737

Synonyms

SCH-725737

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)

1347.5

Logarithm of the Partition Coefficient (xlogp)

-2.5

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

15

Hydrogen Bond Acceptor Count (hbondacc)

30

Chemical Identifiers

Formula: C61H102O30S
IUPAC Name: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-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-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](CO[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4C[C@H]5[C@@H]6CC[C@@H]([C@]6(CC=C5[C@@]7([C@@H]4C[C@H](CC7)OS(=O)(=O)O)C)C)[C@@](C)(CCCC(C)C)O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O)O)O)O)O
InChI: InChI=1S/C61H102O30S/c1-23(2)11-10-16-61(9,75)36-13-12-30-29-20-34(32-19-28(91-92(76,77)78)14-17-59(32,7)31(29)15-18-60(30,36)8)85-56-48(74)50(39(65)26(5)83-56)88-57-51(89-54-45(71)42(68)37(63)24(3)81-54)41(67)35(22-80-57)86-58-52(90-55-46(72)43(69)38(64)25(4)82-55)47(73)49(27(6)84-58)87-53-44(70)40(66)33(62)21-79-53/h15,23-30,32-58,62-75H,10-14,16-22H2,1-9H3,(H,76,77,78)/t24-,25-,26-,27-,28+,29+,30+,32-,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-/m1/s1
InChIKey: YGJYYDTWXBCDRA-MIRNQWDESA-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.