Clemizole

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Clemizole
DrugBank Accession Number
DB15932
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 325.84
Monoisotopic: 325.1345754
Chemical Formula
C19H20ClN3
Synonyms
  • Clemizol
  • Clemizole
  • Clemizolo
  • Clemizolum
External IDs
  • 207-133-5
  • NSC-46261

Pharmacology

Indication

Not Available

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Associated Conditions
Indication TypeIndicationCombined Product DetailsApproval LevelAge GroupPatient CharacteristicsDose Form
Used in combination for symptomatic treatment ofFeverCombination Product in combination with: Phenylephrine (DB00388), Salicylamide (DB08797), Acetaminophen (DB00316)••••••••••••••••••• ••••••
Used in combination for symptomatic treatment ofFlu caused by influenzaCombination Product in combination with: Acetaminophen (DB00316), Phenylephrine (DB00388), Salicylamide (DB08797)••••••••••••••••••• ••••••
Used in combination for symptomatic treatment ofHeadacheCombination Product in combination with: Salicylamide (DB08797), Phenylephrine (DB00388), Acetaminophen (DB00316)••••••••••••••••••• ••••••
Associated Therapies
Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Clemizole hydrochloride85W6I13D8M1163-36-6DNFMJYXRIMLMBZ-UHFFFAOYSA-N

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
T97CB3796L
CAS number
442-52-4
InChI Key
CJXAEXPPLWQRFR-UHFFFAOYSA-N
InChI
InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
IUPAC Name
1-[(4-chlorophenyl)methyl]-2-[(pyrrolidin-1-yl)methyl]-1H-1,3-benzodiazole
SMILES
ClC1=CC=C(CN2C(CN3CCCC3)=NC3=CC=CC=C23)C=C1

References

General References
Not Available
ChemSpider
2680
BindingDB
85747
ChEBI
52140
ChEMBL
CHEMBL1407943
ZINC
ZINC000000057260
PDBe Ligand
GX0
Wikipedia
Clemizole
PDB Entries
7d4p

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Not Yet RecruitingTreatmentLennox-Gastaut Syndrome1
2RecruitingTreatmentDravet Syndrome (DS)1
2Unknown StatusTreatmentHepatocellular Carcinoma1
1CompletedTreatmentDravet Syndrome (DS)1
1CompletedTreatmentHepatitis C Virus (HCV) Infection1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.02 mg/mLALOGPS
logP4.09ALOGPS
logP4.23Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)7.42Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area21.06 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity94.69 m3·mol-1Chemaxon
Polarizability35.44 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0019000000-0a32c3003f05d1616b8e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0039000000-ac86a0c12616a29d648f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0029000000-de01dc4e9b0151734dff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3439000000-9fce0ce26a5aaf8b0ea3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-6971000000-e84ad945f0e3d77aabe3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-5e3ce279e241a5c40934
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.08504
predicted
DeepCCS 1.0 (2019)
[M+H]+179.44304
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.85692
predicted
DeepCCS 1.0 (2019)

Drug created at November 24, 2020 17:48 / Updated at February 21, 2021 18:55