Details of the Drug

General Information of Drug (ID: DM190QW)

• Drug Name: [3H]hemicholinium-3
• Synonyms: [3H]-HC-3 ; [3H]-hemicholinium-3; [3H]HC-3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 574.3
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 3
  Hydrogen Bond Donor Count; 2
  Hydrogen Bond Acceptor Count; 6
• Chemical Identifiers:
  Formula: C24H34Br2N2O4
  IUPAC Name: 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol;dibromide
  Canonical SMILES: C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C.[Br-].[Br-]
  InChI: InChI=1S/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2
  InChIKey: OPYKHUMNFAMIBL-UHFFFAOYSA-L
• Cross-matching ID:
  PubChem CID: 9399
  CAS Number: 312-45-8
  TTD ID: D05AFI
  VARIDT ID: DR01142

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
High affinity choline transporter 1 (CHT)	TTRV7W3	SC5A7_HUMAN	Modulator	[1]

References

• [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. (Target id: 914).