Details of the Drug

General Information of Drug (ID: DMWRSXK)

Drug Name
Epocarbazolin-A
Synonyms Epocarbazolin-B
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 369.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H27NO4
IUPAC Name
4-(hydroxymethyl)-7-methyl-8-[3-methyl-3-(3-methylbutyl)oxiran-2-yl]-9H-carbazole-1,6-diol
Canonical SMILES
CC1=C(C=C2C3=C(C=CC(=C3NC2=C1C4C(O4)(C)CCC(C)C)O)CO)O
InChI
InChI=1S/C22H27NO4/c1-11(2)7-8-22(4)21(27-22)17-12(3)16(26)9-14-18-13(10-24)5-6-15(25)20(18)23-19(14)17/h5-6,9,11,21,23-26H,7-8,10H2,1-4H3
InChIKey
JFHJFCCMTNIENN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
192365
CAS Number
146935-39-9
TTD ID
D09JYF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase (5-LOX) TT2J34L LOX5_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 Asthma
ICD Disease Classification CA23
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 4.15E-01 -0.06 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Epocarbazolins A and B, novel 5-lipoxygenase inhibitors. Taxonomy, fermentation, isolation, structures and biological activities. J Antibiot (Tokyo). 1993 Jan;46(1):25-33.