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

Identification

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Name
N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
Accession Number
DB08631
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 322.81
Monoisotopic: 322.054276131
Chemical Formula
C15H15ClN2O2S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
12606920
PubChem Substance
99445102
ChemSpider
14714386
BindingDB
50061310
ChEMBL
CHEMBL286497
HET
TMJ
PDB Entries
2ony / 2onz

Clinical Trials

Clinical Trials
Not Available

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
logP1.77ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.74ChemAxon
pKa (Strongest Basic)8.83ChemAxon
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/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

Taxonomy

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
Sulfanilide / Tetrahydroisoquinoline / Chlorobenzene / Halobenzene / Aralkylamine / Aryl chloride / Benzenoid / Aryl halide / Organosulfonic acid amide / Monocyclic benzene moiety
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:33 / Updated on June 04, 2019 07:01