CINACALCET

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Synonyms
Status
Molecule Category Free-form
ATC H05BX01
UNII UAZ6V7728S
EPA CompTox DTXSID8048286

Structure

InChI Key VDHAWDNDOKGFTD-MRXNPFEDSA-N
Smiles C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChI
InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22F3N
Molecular Weight 357.42
AlogP 6.14
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 12.03
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Glycine receptor
320 - - - -
Membrane receptor Family C G protein-coupled receptor Ion receptor (family C GPCR) Calcium sensing receptor Calcium sensing receptor
80 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
80-320 - - - -

Cross References

Resources Reference
ChEBI 48390
ChEMBL CHEMBL1201284
DrugBank DB01012
DrugCentral 647
FDA SRS UAZ6V7728S
Human Metabolome Database HMDB0015147
Guide to Pharmacology 3308
PDB YP4
PharmGKB PA164776671
PubChem 156419
SureChEMBL SCHEMBL71876
ZINC ZINC000001550499
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