LEVOCABASTINE

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Synonyms
Status
Molecule Category Free-form
ATC R01AC02 S01GX02
UNII COU3RRH769
EPA CompTox DTXSID1048548

Structure

InChI Key ZCGOMHNNNFPNMX-KYTRFIICSA-N
Smiles C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1
InChI
InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29FN2O2
Molecular Weight 420.53
AlogP 4.89
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 64.33
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurotensin receptor
28 - - 33 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
28 - - 33 -

Cross References

Resources Reference
ChEBI 135679
ChEMBL CHEMBL1615438
DrugBank DB01106
DrugCentral 1564
FDA SRS COU3RRH769
Guide to Pharmacology 1586
SureChEMBL SCHEMBL4577
ZINC ZINC000100089496
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