Details of the Drug

General Information of Drug (ID: DMSU06X)

Drug Name

7-tert-butyl-2, 3-dihydro-3, 3-dimethyl substituted dihydrofuran 30 (DHDMBF30)

Synonyms

Hemicholinium; 16478-59-4; 2,2'-(Biphenyl)-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholinium); 2,2'-(4,4'-Biphenylene)bis(2-hydroxy-4,4-dimethylmorpholinium); 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol; Morpholinium, 2,2'-(4,4'-biphenylene)bis(2-hydroxy-4,4-dimethyl-; Prestwick3_000393; Prestwick0_000393; Prestwick1_000393; Prestwick2_000393; AC1L1G9B; Lopac0_000578; BSPBio_000605; SPBio_002526; CHEMBL268697; BPBio1_000667; GTPL4494; SCHEMBL12638596; 8-amino-5'-deoxy-5'-chloroguanosine

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): 0

Molecular Weight (mw)

414.5

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H34N2O4+2
IUPAC Name: 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol
Canonical SMILES: C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C
InChI: InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2
InChIKey: JIWUESGGKYLPPG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3585
ChEBI ID: CHEBI:94343
CAS Number: 16478-59-4
TTD ID: D02COM

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	[2]
Permeability pathway (NP pathway)	TTT1MCF	NOUNIPROTAC	Inhibitor	[1]
Purine nucleoside phosphorylase (PNP)	TTMCF1Y	PNPH_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Novel molecular targets for antimalarial drug development. Chem Biol Drug Des. 2008 Apr;71(4):287-97.
2	Effect of 5-LOX/COX-2 common inhibitor DHDMBF30 on pancreatic cancer cell Capan2. World J Gastroenterol. 2008 Apr 28;14(16):2494-500.
3	Expression of human malaria parasite purine nucleoside phosphorylase in host enzyme-deficient erythrocyte culture. Enzyme characterization and identification of novel inhibitors. J Biol Chem. 1986 Sep 5;261(25):11667-73.