Details of the Drug

General Information of Drug (ID: DM6BWGQ)

Drug Name

Lobatamide F

Synonyms

Lobatamide F

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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: (E,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-CFMTYHAKSA-N

Cross-matching ID

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]

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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.