NAV

1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide

Identification

Generic Name
1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide
DrugBank Accession Number
DB03468
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 212.269
Monoisotopic: 212.061948328
Chemical Formula
C9H12N2O2S
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
Aralkylamines / Organosulfonamides / Benzenoids / Aminosulfonyl compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Amine / Aminosulfonyl compound / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
7ASE44P9QJ
CAS number
Not Available
InChI Key
UGLLZXSYRBMNOS-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)
IUPAC Name
1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILES
NS(=O)(=O)C1=CC2=C(CCNC2)C=C1

References

General References
Not Available
PubChem Compound
5226
PubChem Substance
46504873
ChemSpider
5036
BindingDB
13017
ChEMBL
CHEMBL26717
ZINC
ZINC000020397736
PDBe Ligand
SKF
PDB Entries
1hnn

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 Solubility2.08 mg/mLALOGPS
logP0.15ALOGPS
logP0.18Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)10.36Chemaxon
pKa (Strongest Basic)8.34Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area72.19 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity54.77 m3·mol-1Chemaxon
Polarizability21.46 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9974
Blood Brain Barrier+0.9441
Caco-2 permeable-0.6452
P-glycoprotein substrateSubstrate0.6033
P-glycoprotein inhibitor INon-inhibitor0.8809
P-glycoprotein inhibitor IINon-inhibitor0.8784
Renal organic cation transporterNon-inhibitor0.637
CYP450 2C9 substrateNon-substrate0.814
CYP450 2D6 substrateNon-substrate0.8049
CYP450 3A4 substrateNon-substrate0.643
CYP450 1A2 substrateNon-inhibitor0.7264
CYP450 2C9 inhibitorNon-inhibitor0.7779
CYP450 2D6 inhibitorNon-inhibitor0.825
CYP450 2C19 inhibitorNon-inhibitor0.6295
CYP450 3A4 inhibitorNon-inhibitor0.7605
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6666
Ames testNon AMES toxic0.6997
CarcinogenicityNon-carcinogens0.8854
BiodegradationNot ready biodegradable0.987
Rat acute toxicity2.3312 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.706
hERG inhibition (predictor II)Non-inhibitor0.6366
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-MSsplash10-001i-2900000000-faef3201cac6bdc7cf18
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0920000000-1be8a4101ce9360215fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qa-0920000000-8814cc68637206689948
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-a16921e75310e59994bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-3900000000-0f68268379ff6c6ad6a1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-6090000000-f41ef8cbed4dba8b5e29
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9200000000-8d739f2af9f9a0ab7c4f
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]-150.570014
predicted
DarkChem Lite v0.1.0
[M-H]-139.24666
predicted
DeepCCS 1.0 (2019)
[M+H]+151.084414
predicted
DarkChem Lite v0.1.0
[M+H]+141.64223
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.161814
predicted
DarkChem Lite v0.1.0
[M+Na]+147.65797
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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52