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]
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
CHEMBL94343
CAS Number
16478-59-4
TTD ID
D02COM
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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) 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.