NAV

[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL

Identification

Generic Name
[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL
DrugBank Accession Number
DB07906
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 208.2139
Monoisotopic: 208.08479226
Chemical Formula
C10H12N2O3
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
Nitroaromatic compounds / Aralkylamines / Benzenoids / 1,2-aminoalcohols / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Dialkylamines / Azacyclic compounds / Primary alcohols / Organopnictogen compounds
show 3 more
Substituents
1,2-aminoalcohol / Alcohol / Allyl-type 1,3-dipolar organic compound / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / C-nitro compound / Hydrocarbon derivative
show 16 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
RNUCRXHRBPLYTA-SECBINFHSA-N
InChI
InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1
IUPAC Name
[(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
SMILES
[H][C@]1(CO)CC2=CC=C(C=C2CN1)[N+]([O-])=O

References

General References
Not Available
PubChem Compound
10822243
PubChem Substance
99444377
ChemSpider
8997544
BindingDB
50077541
ChEMBL
CHEMBL293700
ZINC
ZINC000013797973
PDBe Ligand
HNT
PDB Entries
2g70

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 Solubility1.97 mg/mLALOGPS
logP0.43ALOGPS
logP0.88Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)15.11Chemaxon
pKa (Strongest Basic)8.04Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.4 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity54.9 m3·mol-1Chemaxon
Polarizability20.74 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8975
Blood Brain Barrier+0.7909
Caco-2 permeable-0.5593
P-glycoprotein substrateSubstrate0.7603
P-glycoprotein inhibitor INon-inhibitor0.869
P-glycoprotein inhibitor IINon-inhibitor0.8912
Renal organic cation transporterNon-inhibitor0.8226
CYP450 2C9 substrateNon-substrate0.8065
CYP450 2D6 substrateNon-substrate0.8087
CYP450 3A4 substrateNon-substrate0.6587
CYP450 1A2 substrateInhibitor0.6402
CYP450 2C9 inhibitorNon-inhibitor0.7954
CYP450 2D6 inhibitorNon-inhibitor0.6435
CYP450 2C19 inhibitorNon-inhibitor0.6924
CYP450 3A4 inhibitorNon-inhibitor0.8453
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8601
Ames testAMES toxic0.8059
CarcinogenicityNon-carcinogens0.743
BiodegradationNot ready biodegradable0.9677
Rat acute toxicity2.7954 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7394
hERG inhibition (predictor II)Inhibitor0.6047
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-MSsplash10-004i-0900000000-0a60532b26c3235a4079
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]-132.18828
predicted
DeepCCS 1.0 (2019)
[M+H]+135.41777
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.6432
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 21:26 / Updated at June 12, 2020 16:52