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)-
Structure
3D MOL 2D MOL
#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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.