Details of the Drug

General Information of Drug (ID: DM1ZQ5G)

• Drug Name: (S)-Xamoterol
• Synonyms: UNII-ZIB581LRDV; ZIB581LRDV; (S)-Xamoterol; Xamoterol, (S)-; 69630-22-4; SCHEMBL11533496; ZINC1532365; UNII-7HE0JQL703 component DXPOSRCHIDYWHW-AWEZNQCLSA-N; 4-Morpholinecarboxamide, N-(2-(((2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl)amino)ethyl)-
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 339.39
  Logarithm of the Partition Coefficient (xlogp); -0.6
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C16H25N3O5
  IUPAC Name: N-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
  Canonical SMILES: C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O
  InChI: InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/t14-/m0/s1
  InChIKey: DXPOSRCHIDYWHW-AWEZNQCLSA-N
• Cross-matching ID:
  PubChem CID: 12681891
  CAS Number: 69630-22-4
  VARIDT ID: DR01671

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Organic cation transporter 1 (SLC22A1)	DTT79CX	S22A1_HUMAN	Substrate	[1]

References

• [1] Identification of novel substrates and structure-activity relationship of cellular uptake mediated by human organic cation transporters 1 and 2. J Med Chem. 2013 Sep 26;56(18):7232-42.