Details of the Drug

General Information of Drug (ID: DMG6O0L)

Drug Name

Oximidine I

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)

456.5

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H28N2O7
IUPAC Name: [(Z)-1-hydroxy-5-[[(Z,4E)-4-methoxyiminobut-2-enoyl]amino]-1-[3-[(Z)-prop-1-enyl]oxiran-2-yl]pent-4-en-2-yl] 2-ethenyl-6-hydroxybenzoate
Canonical SMILES: C/C=C\\C1C(O1)C(C(C/C=C\\NC(=O)/C=C\\C=N\\OC)OC(=O)C2=C(C=CC=C2O)C=C)O
InChI: InChI=1S/C24H28N2O7/c1-4-9-19-23(32-19)22(29)18(12-7-14-25-20(28)13-8-15-26-31-3)33-24(30)21-16(5-2)10-6-11-17(21)27/h4-11,13-15,18-19,22-23,27,29H,2,12H2,1,3H3,(H,25,28)/b9-4-,13-8-,14-7-,26-15+
InChIKey: HFJXCVFNVNHCKF-XTLNGFDXSA-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.