General Information of Drug (ID: DMG706J)

Drug Name
Lobatamide D
Synonyms Lobatamide E
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 528.5
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C27H32N2O9
IUPAC Name
(Z,4Z)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-(hydroxymethyl)-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
Canonical SMILES
C/C/1=C/CC2=C(C(=CC=C2)O)C(=O)OC(CC(=O)OC(/C=C/C1O)CO)C/C=C/NC(=O)/C=C\\C=N/OC
InChI
InChI=1S/C27H32N2O9/c1-18-10-11-19-6-3-8-23(32)26(19)27(35)38-20(7-4-14-28-24(33)9-5-15-29-36-2)16-25(34)37-21(17-30)12-13-22(18)31/h3-6,8-10,12-15,20-22,30-32H,7,11,16-17H2,1-2H3,(H,28,33)/b9-5-,13-12+,14-4+,18-10-,29-15-
InChIKey
JIRIKJKTSMGHQG-ZBKQNIHQSA-N
Cross-matching ID
PubChem CID
10792270
TTD ID
D08XYK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vacuolar-type proton ATPase (v-ATPase) TTTK3BH NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of a novel antitumor benzolactone enamide class that selectively inhibits mammalian vacuolar-type (H+)-atpases. J Pharmacol Exp Ther. 2001 Apr;297(1):114-20.