(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

Identification

Generic Name
(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
DrugBank Accession Number
DB07739
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 330.441
Monoisotopic: 330.087197447
Chemical Formula
C14H19FN2O2S2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Medicalerrors
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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
Aralkylamines / Thiomorpholines / Organosulfonamides / Benzenoids / Sulfonyls / Dialkylthioethers / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organofluorides
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Substituents
1,4-thiazinane / Alkyl fluoride / Alkyl halide / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylthioether / Hydrocarbon derivative
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
organofluorine compound, sulfonamide, thiomorpholines, isoquinolines (CHEBI:42359)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SBUKSNPHYWXCDG-CYBMUJFWSA-N
InChI
InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
IUPAC Name
(3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
SMILES
[H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)N1CCSCC1

References

General References
Not Available
PubChem Compound
11485425
PubChem Substance
99444210
ChemSpider
9660244
BindingDB
50163110
ChEMBL
CHEMBL177749
ZINC
ZINC000013581950
PDBe Ligand
F21
PDB Entries
2g72 / 2opb

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 Solubility0.361 mg/mLALOGPS
logP1.1ALOGPS
logP1.25ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)7.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.41 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity84.2 m3·mol-1ChemAxon
Polarizability33.25 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9821
Caco-2 permeable-0.6469
P-glycoprotein substrateSubstrate0.6252
P-glycoprotein inhibitor IInhibitor0.6437
P-glycoprotein inhibitor IIInhibitor0.7456
Renal organic cation transporterNon-inhibitor0.6046
CYP450 2C9 substrateNon-substrate0.6766
CYP450 2D6 substrateNon-substrate0.7707
CYP450 3A4 substrateNon-substrate0.5912
CYP450 1A2 substrateNon-inhibitor0.7642
CYP450 2C9 inhibitorNon-inhibitor0.8618
CYP450 2D6 inhibitorNon-inhibitor0.537
CYP450 2C19 inhibitorInhibitor0.616
CYP450 3A4 inhibitorInhibitor0.6812
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7041
Ames testNon AMES toxic0.6474
CarcinogenicityNon-carcinogens0.8659
BiodegradationNot ready biodegradable0.9844
Rat acute toxicity2.6055 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6611
hERG inhibition (predictor II)Inhibitor0.5228
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
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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 on September 15, 2010 21:25 / Updated on June 12, 2020 16:52