Natural Product (NP) Details

General Information of the NP (ID: NP0587)
Name
Glatiramer acetate
Synonyms
Glatiramer acetate; 147245-92-9; Copaxone; Copolymer 1; Copolymer-1; Protiramer; Glatopa; COP-1; TV 5010; UNII-5M691HL4BO; Glatirameracetat; Glatiramer acetate [USAN:BAN]; 5M691HL4BO; DTXSID30163637; C9H11NO3.C6H14N2O2.; AM84438; L-Glutamic acid peptide with L-alanine, L-lysine and L-tyrosine, acetate (salt); L-Glutamic acid polymer with L-alanine, L-lysine and L-tyrosine, acetate (salt); AC-28732; L-alanine compound with L-glutamic acid and L-lysine and L-tyrosine and acetic acid (1:1:1:1:1); AB0110033; Y0429; Q418274; acetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid
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Species Origin Homo sapiens ...     Click to Show/Hide
Homo sapiens
Kingdom: Metazoa
Phylum: Chordata
Class: Mammalia
Order: Primates
Family: Hominidae
Genus: Homo
Species: Homo sapiens
Disease Multiple sclerosis [ICD-11: 8A40] Approved [1]
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -5.875
 
MDCK Permeability
 -3.948
 
PAMPA
 +++
 
HIA
 - - -
 
Distribution
VDss
 0.016
 
PPB
 28.9%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 - - -
CYP2C19 inhibitor
 - - -
CYP2C19 substrate
 - - -
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 - -
CYP2D6 inhibitor
 - - -
CYP2D6 substrate
 +++
CYP3A4 inhibitor
 - - -
CYP3A4 substrate
 - - -
CYP2B6 inhibitor
 - - -
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 - - -
HLM Stability
 - - -
 
Excretion
CLplasma
 13.944
 
T1/2
 1.464
Toxicity
DILI
 - - -
 
Rat Oral Acute Toxicity
 -
 
FDAMDD
 -
 
Respiratory
 +
 
Human Hepatotoxicity
 -
 
Ototoxicity
 -
 
Drug-induced Nephrotoxicity
 - -
 
Drug-induced Neurotoxicity
 +
 
Hematotoxicity
 - -
 
Genotoxicity
 ++
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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    Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product
Formula
C25H45N5O13
PubChem CID
3081884
Canonical SMILES
CC(C(=O)O)N.CC(=O)O.C1=CC(=CC=C1CC(C(=O)O)N)O.C(CCN)CC(C(=O)O)N.C(CC(=O)O)C(C(=O)O)N
InChI
1S/C9H11NO3.C6H14N2O2.C5H9NO4.C3H7NO2.C2H4O2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8;1-2(4)3(5)6;1-2(3)4/h1-4,8,11H,5,10H2,(H,12,13);5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);2H,4H2,1H3,(H,5,6);1H3,(H,3,4)/t8-;5-;3-;2-;/m0000./s1
InChIKey
FHEAIOHRHQGZPC-KIWGSFCNSA-N
CAS Number
CAS 147245-92-9
TTD Drug ID
D04CRL
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Adverse Effect can be Decreased by This NP
          Minocycline      Bacterial infection     Click to Show/Hide the Molecular Data of This Drug
                 Decreasing Adverse Drug Reaction     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Molecule(s)
                    Regulation		 Up-regulation Expression IL5  Molecule Info 
Pathway MAP
                    In-vivo Model EAE was induced in C57/BL6 mice by using 50 Ag of the immunogenic myelin oligodendrocyte glycoprotein (MOG) peptide.
                    Experimental
                    Result(s)		 This combination resulted in a significant reduction of disease severity and disease burden with attenuation of the inflammation, axonal loss and demyelination.
          Atorvastatin      Cardiovascular disease     Click to Show/Hide the Molecular Data of This Drug
                 Decreasing Adverse Drug Reaction     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [3]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Molecule(s)
                    Regulation		 Up-regulation Expression IL10  Molecule Info 
Pathway MAP
Down-regulation Expression IL12A  Molecule Info 
Pathway MAP
Down-regulation Expression TNF  Molecule Info 
Pathway MAP
                    In-vivo Model Female (PL/J * SJL/J)mice were immunized with MBP Ac1-11 (100 ug) to establish the animal model.
                    Experimental
                    Result(s)		 Monocytes treated with the combination of suboptimal doses of atorvastatin and GA secreted an antiinflammatory type II cytokine pattern and, when used as APCs, promoted Th2 differentiation of naive myelin-specific T cells.
References
Reference 1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1058).
Reference 2 Additive effect of the combination of glatiramer acetate and minocycline in a model of MS. J Neuroimmunol. 2005 Jan;158(1-2):213-21.
Reference 3 Immunomodulatory synergy by combination of atorvastatin and glatiramer acetate in treatment of CNS autoimmunity. J Clin Invest. 2006 Apr;116(4):1037-44.
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