(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

Identification

Generic Name
(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
DrugBank Accession Number
DB07798
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 340.337
Monoisotopic: 340.086861276
Chemical Formula
C13H16F4N2O2S
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 / Organosulfonamides / Benzenoids / Aminosulfonyl compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives
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Substituents
Alkyl fluoride / Alkyl halide / Amine / Aminosulfonyl compound / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Hydrocarbon derivative / Organic nitrogen compound
show 14 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
BBUDQLKRZPRPFD-LLVKDONJSA-N
InChI
InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
IUPAC Name
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILES
[H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)NCCC(F)(F)F

References

General References
Not Available
PubChem Compound
11349402
PubChem Substance
99444269
ChemSpider
9524339
BindingDB
50163108
ChEMBL
CHEMBL177101
ZINC
ZINC000013581899
PDBe Ligand
FTS
PDB Entries
2g71

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 Solubility0.203 mg/mLALOGPS
logP1.02ALOGPS
logP1.69ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)9.69ChemAxon
pKa (Strongest Basic)7.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.84 m3·mol-1ChemAxon
Polarizability29.7 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9954
Blood Brain Barrier+0.9475
Caco-2 permeable-0.6284
P-glycoprotein substrateSubstrate0.5253
P-glycoprotein inhibitor INon-inhibitor0.5896
P-glycoprotein inhibitor IIInhibitor0.5512
Renal organic cation transporterNon-inhibitor0.6496
CYP450 2C9 substrateNon-substrate0.7528
CYP450 2D6 substrateNon-substrate0.8031
CYP450 3A4 substrateNon-substrate0.6041
CYP450 1A2 substrateInhibitor0.6883
CYP450 2C9 inhibitorNon-inhibitor0.5898
CYP450 2D6 inhibitorInhibitor0.5514
CYP450 2C19 inhibitorInhibitor0.7583
CYP450 3A4 inhibitorNon-inhibitor0.5109
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8266
Ames testNon AMES toxic0.6574
CarcinogenicityNon-carcinogens0.8349
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4692 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8343
hERG inhibition (predictor II)Inhibitor0.5269
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 21:26 / Updated on June 12, 2020 16:52