Details of the Drug

General Information of Drug (ID: DM5WYJ6)

• Drug Name: Thiamine pyrophosphate
• Synonyms: B-Neurox; Berolase; Biosyth; Bioxylasi; Bivitasi; Co-Bi; Co-carboxylase; Cocarbina; Cocarboxil; Cocarboxilasa; Cocarboxylasum; Cocarboxylasum [INN-Latin]; Coenbione; Coxylase; Diphosphothiamin; Diphosphothiamine; Farmaneurina; Metabolase; Nutrase; Pyrolase; Pyruvodehydrase; TDP (thiamin ester); TPP (coenzyme); Thiamine pyrophosphate; Thiamine pyrophosphate chloride; Thiamine pyrophosphoric ester; Thiamine-PP; Thiaminediphosphate; Thiaminepyrophosphate; Thiaminpyrophosphate; UNII-XMK8K8EVIU; cocarboxylase
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 460.763
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 8
  Hydrogen Bond Donor Count; 4
  Hydrogen Bond Acceptor Count; 12
• Chemical Identifiers:
  Formula: C12H19ClN4O7P2S
  IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate;chloride
  Canonical SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O.[Cl-]
  InChI: InChI=1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H
  InChIKey: YXVCLPJQTZXJLH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9068
  ChEBI ID: ChEBI:18290
  CAS Number: 154-87-0
  VARIDT ID: DR00335

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Mitochondrial thiamine pyrophosphate carrier (SLC25A19)	DTT82QK	TPC_HUMAN	Substrate	[1]
Solute carrier family 35 member E4 (SLC35E4)	DT9V8W1	S35E4_HUMAN	Substrate	[2]

References

• [1] Knockout of Slc25a19 causes mitochondrial thiamine pyrophosphate depletion, embryonic lethality, CNS malformations, and anemia. Proc Natl Acad Sci U S A. 2006 Oct 24;103(43):15927-32.
• [2] The Transporter Classification Database (TCDB): recent advances. Nucleic Acids Res. 2016 Jan 4;44(D1):D372-9. (ID: 2.A.7.9.11)