CINACALCET HYDROCHLORIDE

Search structure
Trade Names:
Synonyms:
Status: Approved (2004)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 1K860WSG25
Parent Compound: CINACALCET

Structure
InChI Key QANQWUQOEJZMLL-PKLMIRHRSA-N
Smile C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl
InChI
InChI=1S/C22H22F3N.ClH/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;1H/t16-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23ClF3N
Molecular Weight 393.88
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

Action Mechanism of Action Reference
POSITIVE ALLOSTERIC MODULATOR Calcium sensing receptor positive allosteric modulator
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Transferase
- - - - 6.395
Enzyme
- - - -
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - - 15.37
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) N-formyl methionyl peptide receptor N-formyl methionyl peptide receptor
- 7939.58 - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - 1295.69
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Carboxylic acid receptor Kynurenic acid receptor
- 3401.33 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - - 17.63
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 1565.67
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 390.88 25.78
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - 2624.52 12.7
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 1695.7 18.03
Membrane receptor Family A G protein-coupled receptor
- 3013.59 - 1295.69 12.7
Membrane receptor Family C G protein-coupled receptor Ion receptor (family C GPCR) Calcium sensing receptor Calcium sensing receptor
19.95-180 - - - -
Membrane receptor
19.95-180 3013.59 - 1295.69 12.7
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 1451.11 60.79
Unclassified protein
- 3942.61 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Prostatic Neoplasms 2 D011471 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Surgical and medical procedures
14.6
General disorders and administration site conditions
14.15
Gastrointestinal disorders
13.73
Investigations
12.23
Injury, poisoning and procedural complications
10.25
Nervous system disorders
4.77
Vascular disorders
4.3
Metabolism and nutrition disorders
3.78
Musculoskeletal and connective tissue disorders
3.68
Cardiac disorders
3.42
Respiratory, thoracic and mediastinal disorders
2.91
Infections and infestations
2.63
Skin and subcutaneous tissue disorders
2.61
Psychiatric disorders
2.02

Cross References

Resources Reference
ChEBI 48391
ChEMBL CHEMBL1200776
EPA CompTox DTXSID3046792
FDA SRS 1K860WSG25
KEGG D03504
PubChem 156418
SureChEMBL SCHEMBL133710
ZINC ZINC01550499
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