9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE

Identification

Generic Name
9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
DrugBank Accession Number
DB07940
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 414.2827
Monoisotopic: 414.059292038
Chemical Formula
C20H19IN2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:
Machine Learning
Data Science
Drug Discovery
Accelerate your drug discovery research with our fully connected ADMET dataset
Learn more
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
With our commercial data, access important information on dangerous risks, contraindications, and adverse effects.
Learn more
Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCholinesteraseNot AvailableHumans
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
Medicalerrors
Reduce medical errors
and improve treatment outcomes with our comprehensive & structured data on drug adverse effects.
Learn more
Reduce medical errors & improve treatment outcomes with our adverse effects data
Learn more
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Benzoquinolines
Direct Parent
Acridines
Alternative Parents
4-aminoquinolines / Phenylmethylamines / Benzylamines / Secondary alkylarylamines / Iodobenzenes / Aralkylamines / Aminopyridines and derivatives / Aryl iodides / Heteroaromatic compounds / Azacyclic compounds
show 3 more
Substituents
4-aminoquinoline / Acridine / Amine / Aminopyridine / Aminoquinoline / Aralkylamine / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZUCWQTWGZGIYPV-UHFFFAOYSA-N
InChI
InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)
IUPAC Name
N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILES
IC1=CC=CC(CNC2=C3CCCCC3=NC3=C2C=CC=C3)=C1

References

General References
Not Available
PubChem Compound
448167
PubChem Substance
99444411
ChemSpider
395055
ZINC
ZINC000006583635
PDBe Ligand
I40
PDB Entries
1qon / 6xyu

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000587 mg/mLALOGPS
logP5.91ALOGPS
logP5.58ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)8.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.92 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity105.21 m3·mol-1ChemAxon
Polarizability39.44 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9125
Blood Brain Barrier+0.9604
Caco-2 permeable-0.646
P-glycoprotein substrateNon-substrate0.5371
P-glycoprotein inhibitor INon-inhibitor0.523
P-glycoprotein inhibitor IIInhibitor0.6041
Renal organic cation transporterInhibitor0.6695
CYP450 2C9 substrateNon-substrate0.838
CYP450 2D6 substrateNon-substrate0.6864
CYP450 3A4 substrateNon-substrate0.632
CYP450 1A2 substrateInhibitor0.9376
CYP450 2C9 inhibitorNon-inhibitor0.7684
CYP450 2D6 inhibitorInhibitor0.6595
CYP450 2C19 inhibitorNon-inhibitor0.602
CYP450 3A4 inhibitorNon-inhibitor0.5338
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7413
Ames testAMES toxic0.6556
CarcinogenicityNon-carcinogens0.9331
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.9291 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7787
hERG inhibition (predictor II)Inhibitor0.6574
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
Accelerate your drug discovery research
with our fully connected ADMET & drug target dataset.
Learn more
Accelerate your drug discovery research with our ADMET & drug target dataset
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name
BCHE
Uniprot ID
P06276
Uniprot Name
Cholinesterase
Molecular Weight
68417.575 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created on September 15, 2010 21:27 / Updated on June 12, 2020 16:52