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Irdabisant

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

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Identification

Generic Name
Irdabisant
DrugBank Accession Number
DB12900
Background

Irdabisant has been used in trials studying Cognitive Impairment.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 313.401
Monoisotopic: 313.179026993
Chemical Formula
C18H23N3O2
Synonyms
  • CEP-26401
  • Irdabisant
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AHistamine H3 receptor
antagonist
Humans
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
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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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyridazines and derivatives
Direct Parent
Phenylpyridazines
Alternative Parents
Phenoxy compounds / Phenol ethers / Pyridazinones / Alkyl aryl ethers / N-alkylpyrrolidines / Heteroaromatic compounds / Trialkylamines / Lactams / Azacyclic compounds / Organic oxides
show 1 more
Substituents
Alkyl aryl ether / Amine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Monocyclic benzene moiety
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
WH7ISP34KA
CAS number
1005402-19-6
InChI Key
XUKROCVZGZNGSI-CQSZACIVSA-N
InChI
InChI=1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1
IUPAC Name
6-(4-{3-[(2R)-2-methylpyrrolidin-1-yl]propoxy}phenyl)-2,3-dihydropyridazin-3-one
SMILES
C[C@@H]1CCCN1CCCOC1=CC=C(C=C1)C1=NNC(=O)C=C1

References

General References
Not Available
PubChem Compound
25070031
PubChem Substance
347829052
ChemSpider
25991416
BindingDB
50350021
ChEMBL
CHEMBL1829335
ZINC
ZINC000068250418

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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1CompletedNot AvailableCognitive Impairment (CI)1somestatusstop reasonjust information to hide

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 Solubility0.0675 mg/mLALOGPS
logP2.52ALOGPS
logP1.81Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)10.43Chemaxon
pKa (Strongest Basic)9.57Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area53.93 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity92.01 m3·mol-1Chemaxon
Polarizability35.72 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-01u0-9717000000-639c3e7e816c7ab8c3d3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03ec-8389000000-b3282d49a4580e7ffb45
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-08i9-1192000000-cfe4d021576c16a817ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01p9-2972000000-cfc1a9b05cb404f224bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003i-7890000000-7d4444a3de55825720b9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0930000000-e9533bc41e0bc3027c5d
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]-192.5243633
predicted
DarkChem Lite v0.1.0
[M-H]-175.5135
predicted
DeepCCS 1.0 (2019)
[M+H]+193.0866633
predicted
DarkChem Lite v0.1.0
[M+H]+177.8715
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.1314633
predicted
DarkChem Lite v0.1.0
[M+Na]+184.61664
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Histamine H3 receptor
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Antagonist
General Function
The H3 subclass of histamine receptors could mediate the histamine signals in CNS and peripheral nervous system. Signals through the inhibition of adenylate cyclase and displays high constitutive activity (spontaneous activity in the absence of agonist). Agonist stimulation of isoform 3 neither modified adenylate cyclase activity nor induced intracellular calcium mobilization
Specific Function
G protein-coupled acetylcholine receptor activity
Gene Name
HRH3
Uniprot ID
Q9Y5N1
Uniprot Name
Histamine H3 receptor
Molecular Weight
48670.81 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at October 21, 2016 01:07 / Updated at August 27, 2024 19:16