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
• #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: WQZGKKKJIJFFOK-SVZMEOIVSA-N
  InChIKey: 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
• Cross-matching ID:
  PubChem CID: 6036
  ChEBI ID: CHEBI:4139
  CAS Number: 10257-28-0
  INTEDE ID: DR0759

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
Aldehyde oxidase (AOX1)	OT2FZP6H	AOXA_HUMAN	Gene/Protein Processing	[8]
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[9]
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Gene/Protein Processing	[9]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Protein Interaction/Cellular Processes	[9]
Cellular tumor antigen p53 (TP53)	OTIE1VH3	P53_HUMAN	Gene/Protein Processing	[9]
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]
Endoplasmic reticulum chaperone BiP (HSPA5)	OTFUIRAO	BIP_HUMAN	Gene/Protein Processing	[9]
Glutathione synthetase (GSS)	OTVSBEIW	GSHB_HUMAN	Gene/Protein Processing	[8]

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.