(S)-cetirizine   Click here for help

GtoPdb Ligand ID: 1215

PDB Ligand
Compound class: Synthetic organic
Comment: A component of the approved drug cetirizine, but not approved in its own right.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 53.01
Molecular weight 388.16
XLogP 2.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1
Isomeric SMILES OC(=O)COCCN1CCN(CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1
InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m0/s1
InChI Key ZKLPARSLTMPFCP-NRFANRHFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
Database Links Click here for help
CAS Registry No. 130018-76-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1334217
GtoPdb PubChem SID 135650427
PubChem CID 150716
RCSB PDB Ligand CZE
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