CLOZAPINE

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC N05AH02
UNII J60AR2IKIC
EPA CompTox DTXSID5022855

Structure

InChI Key QZUDBNBUXVUHMW-UHFFFAOYSA-N
Smiles CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChI
InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19ClN4
Molecular Weight 326.83
AlogP 3.72
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 30.87
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Bioactivity

Mechanism of Action Action Reference
Dopamine D2 receptor antagonist ANTAGONIST ISBN PubMed DailyMed Wikipedia
Protein: Dopamine D2 receptor
Description: D(2) dopamine receptor
Organism : Homo sapiens
P14416 ENSG00000149295
Protein: Serotonin 2a (5-HT2a) receptor
Description: 5-hydroxytryptamine receptor 2A
Organism : Homo sapiens
P28223 ENSG00000102468
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - - 12
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 45300 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 21200 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 18000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 46300 - - 21
Enzyme Lyase
- 140 - - -
Enzyme Oxidoreductase
- - - 5100 -
Enzyme Transferase
- - - - 90
Enzyme
- 140 - 5100 12
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - 186-1000 -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 191-5754 - 3080-17000 -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 3600 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- 12-180 - 1-100 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 4-125 20417 1-56 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 38-2770 - 7-1000 25-25
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 9-23 12-70 1-17 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 8-72 1-2 1-230 98-104
Membrane receptor
- 38-2770 12-70 7-1000 25-25
Secreted protein
- - 78800 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 390 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 86
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 48
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 75140 - - -
Unclassified protein
- 20000 61000 - -
Assay Description Organism Bioactivity Reference
Binding affinity to 5-hydroxytryptamine 1A receptor in the rat brain using [3H]8-hydroxy-2-(di-n-propylamine)tetralin as radioligand. Rattus norvegicus 600.0 nM
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat brain synaptosomal preparations Rattus norvegicus 111.0 nM
Inhibition of [3H]ketanserin binding to dopamine 5-hydroxytryptamine 2 receptor Rattus norvegicus 7.8 nM
Compound was tested for its binding affinity towards 5-hydroxytryptamine 2 receptor using [3H]ketanserin from guinea pig frontal cortex Cavia porcellus 12.0 nM
Binding affinity against serotonin-2 receptor in rat brain using [3H]spiroperidol Rattus norvegicus 20.0 nM
Binding affinity for human 5-hydroxytryptamine 2A receptor Homo sapiens 4.0 nM
Affinity at 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin Rattus norvegicus 1.585 nM
In vitro affinity against serotonin 5-hydroxytryptamine 2A receptor Rattus norvegicus 27.54 nM
Displacement of [3H]-ketanserin from rat brain 5-hydroxytryptamine 2A receptor Rattus norvegicus 15.14 nM
Inhibition of [3H]ketanserin binding to rat frontal cortex membrane 5-hydroxytryptamine 2A receptor Rattus norvegicus 13.0 nM
Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat brain Rattus norvegicus 7.8 nM
Relative binding affinity for D2 receptor and 5-hydroxytryptamine 2A receptor, ratio of Ki Rattus norvegicus 15.0 nM
Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in rat brain membranes Rattus norvegicus 11.0 nM
Negative log concentration of antagonistic compound was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus Rattus norvegicus 169.82 nM
In vitro affinity against serotonin (5-hydroxytryptamine 2C) receptor Bos taurus 5.012 nM
Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus Bos taurus 15.85 nM
In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus. Bos taurus 15.85 nM
Compound was tested for the Binding affinity against N1e-115 neuroblastoma 5-hydroxytryptamine 3 receptor by Radio ligand [3H]GR-65630 binding assay. Mus musculus 32.0 nM
In vitro binding affinity towards 5-hydroxytryptamine receptor 1A receptor by using [3H]8-OH-DPAT in rat hippocampal membranes. Homo sapiens 443.0 nM
Binding affinity towards human 5-hydroxytryptamine 6 receptor was evaluated using [3H]-LSD as radioligand Homo sapiens 9.5 nM

Environmental Exposure

Environmental Exposure Map
Countries
Croatia
Czech Republic
Germany
Hungary
Romania
Serbia
Slovakia
Slovenia

Cross References

Resources Reference
ChEBI 3766
ChEMBL CHEMBL42
DrugBank DB00363
DrugCentral 722
FDA SRS J60AR2IKIC
Human Metabolome Database HMDB0014507
Guide to Pharmacology 38
KEGG C06924
PubChem 135398737
SureChEMBL SCHEMBL8397
ZINC ZINC000019796155
CONTENTS