Details of the Drug

General Information of Drug (ID: DMM4QOJ)

• Drug Name: Metadoxine
• Synonyms: MG01CI; Metadoxine (oral sustained release, ADHD); Metadoxine (oral extended release, ADHD), Alcobra; Metadoxine (oral sustained release, ADHD), Alcobra

Indication

Disease Entry	ICD 11	Status	REF
Multiple myeloma	2A83	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 298.29
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 3
  Hydrogen Bond Donor Count; 5
  Hydrogen Bond Acceptor Count; 7
• Chemical Identifiers:
  Formula: C13H18N2O6
  IUPAC Name: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid
  Canonical SMILES: CC1=NC=C(C(=C1O)CO)CO.C1CC(=O)N[C@@H]1C(=O)O
  InChI: InChI=1S/C8H11NO3.C5H7NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3(6-4)5(8)9/h2,10-12H,3-4H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
  InChIKey: RYKKQQUKJJGFMN-HVDRVSQOSA-N
• Cross-matching ID:
  PubChem CID: 115198
  CAS Number: 74536-44-0
  DrugBank ID: DB16554
  TTD ID: D0YH0N

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA transporter GAT-1 (SLC6A1)	TTPRKM0	SC6A1_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 02 Neoplasm
• Disease Class: ICD-11: 2C82 Prostate cancer
• The Studied Tissue: Bone marrow
• The Studied Disease: Multiple myeloma [ICD-11:2C82]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
GABA transporter GAT-1 (SLC6A1)	DTT	SLC6A1	4.99E-02	-0.24	-0.62

References

• [1] ClinicalTrials.gov (NCT02051842) Effect of Metadoxine on Oxidative Stress in Non-alcoholic Hepatic Steatosis. U.S. National Institutes of Health.
• [2] Company report (Alcobra pharma)