Details of the Drug

General Information of Drug (ID: DMQKSGI)

Drug Name
Myo-inositol
Synonyms
Scyllo-inositol; inositol; Muco-Inositol; epi-Inositol; i-Inositol; meso-Inositol; Allo-inositol; 87-89-8; 1D-Chiro-inositol; 1L-Chiro-inositol; 488-59-5; Scyllitol; 643-12-9; D-(+)-chiro-Inositol; cis-Inositol; mesoinositol; Quercinitol; Myoinosite; Dambose; Cyclohexane-1,2,3,4,5,6-hexaol; Neo-inositol; Meat sugar; 6917-35-7; Phaseomannite; Inositina; Cocositol; D-chiro-Inositol; Inositene; Inosital; Iso-inositol; cyclohexane-1,2,3,4,5,6-hexol; Phaseomannitol; Cyclohexitol; Mesoinosit; Scyllite; Mesoinosite; Inosite
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 180.16
Logarithm of the Partition Coefficient (xlogp) -3.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C6H12O6
IUPAC Name
cyclohexane-1,2,3,4,5,6-hexol
Canonical SMILES
C1(C(C(C(C(C1O)O)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
InChIKey
CDAISMWEOUEBRE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
892
ChEBI ID
CHEBI:17268
CAS Number
551-72-4
DrugBank ID
DB03106
TTD ID
D03SHD
VARIDT ID
DR00122
INTEDE ID
DR2160

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Amyloid beta A4 protein (APP) TTE4KHA A4_HUMAN Inhibitor [1]
Mycobacterium CDP-diacylglycerol-inositol phosphatidyltransferase (MycB pssA) TTI0TCK PSS_MYCTU Inhibitor [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Sodium/myo-inositol cotransporter (SLC5A3) DT8ACN1 SC5A3_HUMAN Substrate [3]
Sodium/myo-inositol cotransporter 2 (SLC5A11) DT2CAPQ SC5AB_HUMAN Substrate [4]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Inositol dehydrogenase (idh) DE0J45Y A0A0J9X1Y2_LACCB Substrate [5]
Inositol dehydrogenase (idh) DEDUGWF IOLG_LACCA Substrate [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alzheimer disease
ICD Disease Classification 8A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Amyloid beta A4 protein (APP) DTT APP 1.60E-02 -0.07 -0.31
Sodium/myo-inositol cotransporter (SLC5A3) DTP SMIT 6.58E-06 4.68E-01 9.02E-01
Sodium/myo-inositol cotransporter 2 (SLC5A11) DTP SMIT2 2.11E-04 2.65E-01 3.07E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Phosphatidylinositol synthesis in mycobacteria. Biochim Biophys Acta. 1999 Jan 4;1436(3):437-50.
3 Identification of a novel Na+/myo-inositol cotransporter. J Biol Chem. 2002 Sep 20;277(38):35219-24.
4 The sodium/glucose cotransport family SLC5. Pflugers Arch. 2004 Feb;447(5):510-8.
5 Purification, crystallization and room-temperature X-ray diffraction of inositol dehydrogenase LcIDH2 from Lactobacillus casei BL23. Acta Crystallogr F Struct Biol Commun. 2014 Jul;70(Pt 7):979-83.