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]
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
PubChem CID
44435595
TTD ID
D01EQU

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.