NAV

N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

Identification

Generic Name
N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
DrugBank Accession Number
DB08631
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 322.81
Monoisotopic: 322.054276131
Chemical Formula
C15H15ClN2O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhenylethanolamine N-methyltransferaseNot 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
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrahydroisoquinolines
Sub Class
Not Available
Direct Parent
Tetrahydroisoquinolines
Alternative Parents
Sulfanilides / Chlorobenzenes / Aralkylamines / Organosulfonamides / Aryl chlorides / Aminosulfonyl compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organochlorides
show 2 more
Substituents
Amine / Aminosulfonyl compound / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Halobenzene
show 18 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
UVSIFVBCHJEYJP-UHFFFAOYSA-N
InChI
InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2
IUPAC Name
N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILES
ClC1=CC=C(NS(=O)(=O)C2=CC=C3CCNCC3=C2)C=C1

References

General References
Not Available
PubChem Compound
12606920
PubChem Substance
99445102
ChemSpider
14714386
BindingDB
50061310
ChEMBL
CHEMBL286497
ZINC
ZINC000013766750
PDBe Ligand
TMJ
PDB Entries
2ony / 2onz

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 Solubility0.0137 mg/mLALOGPS
logP2.38ALOGPS
logP1.93Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.69Chemaxon
pKa (Strongest Basic)8.59Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.2 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity84.25 m3·mol-1Chemaxon
Polarizability31.66 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9943
Blood Brain Barrier+0.9158
Caco-2 permeable-0.5895
P-glycoprotein substrateSubstrate0.5637
P-glycoprotein inhibitor INon-inhibitor0.645
P-glycoprotein inhibitor IINon-inhibitor0.6786
Renal organic cation transporterNon-inhibitor0.6658
CYP450 2C9 substrateNon-substrate0.757
CYP450 2D6 substrateNon-substrate0.8048
CYP450 3A4 substrateNon-substrate0.5522
CYP450 1A2 substrateInhibitor0.857
CYP450 2C9 inhibitorNon-inhibitor0.5151
CYP450 2D6 inhibitorNon-inhibitor0.5501
CYP450 2C19 inhibitorInhibitor0.7639
CYP450 3A4 inhibitorNon-inhibitor0.5126
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8938
Ames testNon AMES toxic0.6811
CarcinogenicityNon-carcinogens0.8345
BiodegradationNot ready biodegradable0.9964
Rat acute toxicity2.3864 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5715
hERG inhibition (predictor II)Non-inhibitor0.5753
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/MSsplash10-0002-0901000000-6aba80c7c2520ce9b001
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-007k-0902000000-ae26a89455df93f27074
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-62ef76edbd10e0972ed7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0109000000-0b419e48412b6ad23482
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02tc-3901000000-904cee6edd47a848f747
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-7900000000-06140784ea97f058726e
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]-170.529
predicted
DeepCCS 1.0 (2019)
[M+H]+172.88701
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.98018
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phenylethanolamine N-methyltransferase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phenylethanolamine n-methyltransferase activity
Specific Function
Converts noradrenaline to adrenaline.
Gene Name
PNMT
Uniprot ID
P11086
Uniprot Name
Phenylethanolamine N-methyltransferase
Molecular Weight
30854.745 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 at September 15, 2010 21:33 / Updated at June 12, 2020 16:52