CLEMASTINE

Search structure
Synonyms:
Status: Approved (1977)
Entry Type: Small molecule
Molecule Category: Parent
ATC: D04AA14
UNII: 95QN29S1ID

Structure
InChI Key YNNUSGIPVFPVBX-NHCUHLMSSA-N
Smile CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChI
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26ClNO
Molecular Weight 343.9
AlogP 5.1
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 12.47
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Primary Target
H1 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 600 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 3000 - - -
Enzyme Hydrolase
- - - - 2.075
Enzyme Transferase
- - - - 10.9
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -45.33-8.18
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 395.1 - 158.49-323.7 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- 20 - 2.773-53.7 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 183 - 14-223.87 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 136 - 2.491 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 0.421 - 0.049 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 32 - 220 -
Membrane receptor
- 0.421 - 10-14 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 3086 - 3060 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 4900 - - 78.8

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Williams Syndrome 3 D018980 ClinicalTrials
Angioedema 3 D000799 ClinicalTrials
Dermatitis 3 D003872 ClinicalTrials
Optic Neuritis 2 D009902 ClinicalTrials
Multiple Sclerosis, Relapsing-Remitting 2 D020529 ClinicalTrials
Multiple Sclerosis 2 D009103 ClinicalTrials
Urticaria 2 D014581 ClinicalTrials
Schizophrenia 2 D012559 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 15686-51-8
ChEBI 3738
ChEMBL CHEMBL1626
DrugBank DB00283
DrugCentral 671
EPA CompTox DTXSID2022832
FDA SRS 95QN29S1ID
Human Metabolome Database HMDB14428
Guide to Pharmacology 6063
KEGG C06913
PharmGKB PA164776997
PubChem 26987
SureChEMBL SCHEMBL4178
ZINC ZINC000000402830
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