LEVOCABASTINE


Synonyms	Levocabastine Livostin direct R-50547
Status
Molecule Category	Free-form
ATC	R01AC02 S01GX02
UNII	COU3RRH769
EPA CompTox	DTXSID1048548


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Assay Description	Organism	Bioactivity	Reference
Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay	Rattus norvegicus	28.0 nM
Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting	Rattus norvegicus	33.0 nM

Cross References

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

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).