Details of the Drug

General Information of Drug (ID: DM3SZ7P)

Drug Name
CERC-801
Synonyms
D-(+)-Galactose Anhydrous; D-Galactopyranose; D-Galactopyranoside; D-Galactose; D-Galactose (9CI); D-Glucose-2-13C; Echocon; Echovist; Galactopyranose; Galactopyranoside; Galactose; Galactose, D- (8CI); Galactose, pure; Shu 450; Shu 454; Shu-454; brain sugar; cerebrose; dl-Galactose; 10257-28-0; AC1L1LNU; AC1Q28DZ; AI3-18440; CHEBI:4139; D-Gal; DSSTox_CID_3088; DSSTox_GSID_23088; DSSTox_RID_76869; EINECS 233-595-2; Epitope ID:141794; Gal; MLS001335983; MLS001335984; NCGC00159442-02; SCHEMBL38935; SMR000857326
ATC Code
V04CE01: CERC-801
V04CE: Tests for liver functional capacity
V04C: OTHER DIAGNOSTIC AGENTS
V04: DIAGNOSTIC AGENTS
V: VARIOUS
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 180.16
Logarithm of the Partition Coefficient (xlogp) -2.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
ADMET Property
Clearance
The clearance of drug is 1.5 +/- 0.1 L/min [1]
Metabolism
The drug is metabolized via the enzyme galactose mutarotase (GALM) [2]
Chemical Identifiers
Formula
C6H12O6
IUPAC Name
(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Canonical SMILES
C(C1C(C(C(C(O1)O)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1
InChIKey
WQZGKKKJIJFFOK-SVZMEOIVSA-N
Cross-matching ID
PubChem CID
6036
ChEBI ID
CHEMBL4139
CAS Number
10257-28-0
UNII
X2RN3Q8DNE
DrugBank ID
DB11735
INTEDE ID
DR0759
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Sulfotransferase 1A1 (SULT1A1) DEYWLRK ST1A1_HUMAN Substrate [3]
Galactose kinase (GALK1) DE3OP9S GALK1_HUMAN Substrate [4]
Glyceraldehyde-3-phosphate dehydrogenase (gap) DEVSIE6 A0A3A9YGB0_LACAI Substrate [5]
L-arabinose isomerase (araA) DETP28W ARAA_LACSS Substrate [6]
L-arabinose isomerase (araA) DEU37LK C0C0X3_9FIRM Substrate [7]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Copper transport protein ATOX1 (ATOX1) OT05LF59 ATOX1_HUMAN Gene/Protein Processing [8]
DNA damage-inducible transcript 3 protein (DDIT3) OTI8YKKE DDIT3_HUMAN Gene/Protein Processing [9]
Dynamin-1-like protein (DNM1L) OTXK1Q1G DNM1L_HUMAN Gene/Protein Processing [10]
Heat shock factor protein 1 (HSF1) OTYNJ4KP HSF1_HUMAN Gene/Protein Processing [11]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [12]
Mitofusin-2 (MFN2) OTPYN8A3 MFN2_HUMAN Gene/Protein Processing [10]
NADH-ubiquinone oxidoreductase chain 4 (ND4) OT4RQVAA NU4M_HUMAN Regulation of Drug Effects [13]
Solute carrier family 2, facilitated glucose transporter member 2 (SLC2A2) OTBL2W7R GTR2_HUMAN Regulation of Drug Effects [14]
Solute carrier family 2, facilitated glucose transporter member 3 (SLC2A3) OT2HZK5M GTR3_HUMAN Regulation of Drug Effects [14]
Thioredoxin reductase 1, cytoplasmic OTPY3OKU TRXR1_HUMAN Gene/Protein Processing [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Keiding S: Galactose clearance measurements and liver blood flow. Gastroenterology. 1988 Feb;94(2):477-81.
2 Aloy B, Tazi I, Bagnis CI, Gauthier M, Janus N, Launay-Vacher V, Deray G, Tourret J: Is Tenofovir Alafenamide Safer than Tenofovir Disoproxil Fumarate for the Kidneys? AIDS Rev. 2016 Oct-Dec;18(4):184-192.
3 Sulfation of the galactose residues in the glycosaminoglycan-protein linkage region by recombinant human chondroitin 6-O-sulfotransferase-1. J Biol Chem. 2008 Oct 10;283(41):27438-43.
4 Molecular and biochemical characterization of human galactokinase and its small molecule inhibitors. Chem Biol Interact. 2010 Dec 5;188(3):376-85.
5 Cloning, expression and characterization of a mucin-binding GAPDH from Lactobacillus acidophilus. Int J Biol Macromol. 2016 Oct;91:338-46.
6 The acid tolerant L-arabinose isomerase from the food grade Lactobacillus sakei 23K is an attractive D-tagatose producer. Bioresour Technol. 2010 Dec;101(23):9171-7.
7 Biochemical properties of L-arabinose isomerase from Clostridium hylemonae to produce D-tagatose as a functional sweetener. PLoS One. 2018 Apr 23;13(4):e0196099.
8 Hydrogen sulfide protects SH-SY5Y neuronal cells against d-galactose induced cell injury by suppression of advanced glycation end products formation and oxidative stress. Neurochem Int. 2013 Apr;62(5):603-9.
9 Phycocyanin may suppress D-galactose-induced human lens epithelial cell apoptosis through mitochondrial and unfolded protein response pathways. Toxicol Lett. 2012 Nov 23;215(1):25-30. doi: 10.1016/j.toxlet.2012.09.017. Epub 2012 Oct 2.
10 Swimming attenuates d-galactose-induced brain aging via suppressing miR-34a-mediated autophagy impairment and abnormal mitochondrial dynamics. J Appl Physiol (1985). 2017 Jun 1;122(6):1462-1469. doi: 10.1152/japplphysiol.00018.2017. Epub 2017 Mar 16.
11 A Gene Expression Biomarker Predicts Heat Shock Factor 1 Activation in a Gene Expression Compendium. Chem Res Toxicol. 2021 Jul 19;34(7):1721-1737. doi: 10.1021/acs.chemrestox.0c00510. Epub 2021 Jun 25.
12 Ginsenoside F1 suppresses astrocytic senescence-associated secretory phenotype. Chem Biol Interact. 2018 Mar 1;283:75-83. doi: 10.1016/j.cbi.2018.02.002. Epub 2018 Feb 3.
13 Respiration and growth defects in transmitochondrial cell lines carrying the 11778 mutation associated with Leber's hereditary optic neuropathy. J Biol Chem. 1996 May 31;271(22):13155-61. doi: 10.1074/jbc.271.22.13155.
14 Kinetic analysis of the liver-type (GLUT2) and brain-type (GLUT3) glucose transporters in Xenopus oocytes: substrate specificities and effects of transport inhibitors. Biochem J. 1993 Mar 15;290 ( Pt 3)(Pt 3):701-6. doi: 10.1042/bj2900701.