NAV

(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

Identification

Generic Name
(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
DrugBank Accession Number
DB07007
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 329.417
Monoisotopic: 329.119797557
Chemical Formula
C17H19N3O2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNitric oxide synthase, inducibleNot 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 / Alkyl aryl ethers / Imidolactams / Benzenoids / Thiophenes / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Dialkylamines / Carboximidamides
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Substituents
Alkyl aryl ether / Amidine / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboximidamide / Carboxylic acid amidine / Ether
show 15 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
UDFXWCLBONUMNA-CYBMUJFWSA-N
InChI
InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
IUPAC Name
(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine
SMILES
[H][C@@]1(COC2=CC=C3CCNCC3=C2)COC2=C(SC=C2)C(N)=N1

References

General References
Not Available
PubChem Compound
24894155
PubChem Substance
99443478
ChemSpider
24605317
BindingDB
36403
ZINC
ZINC000039187990
PDBe Ligand
332
PDB Entries
3ebf

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 Solubility0.0186 mg/mLALOGPS
logP1.77ALOGPS
logP2Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)17.21Chemaxon
pKa (Strongest Basic)8.89Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area68.87 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity90.38 m3·mol-1Chemaxon
Polarizability35.31 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9841
Blood Brain Barrier+0.9797
Caco-2 permeable-0.6467
P-glycoprotein substrateSubstrate0.8138
P-glycoprotein inhibitor INon-inhibitor0.7872
P-glycoprotein inhibitor IIInhibitor0.5678
Renal organic cation transporterInhibitor0.7017
CYP450 2C9 substrateNon-substrate0.7478
CYP450 2D6 substrateNon-substrate0.6571
CYP450 3A4 substrateNon-substrate0.6251
CYP450 1A2 substrateInhibitor0.6165
CYP450 2C9 inhibitorNon-inhibitor0.7367
CYP450 2D6 inhibitorInhibitor0.5082
CYP450 2C19 inhibitorNon-inhibitor0.6385
CYP450 3A4 inhibitorNon-inhibitor0.6689
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6135
Ames testNon AMES toxic0.5547
CarcinogenicityNon-carcinogens0.92
BiodegradationNot ready biodegradable0.993
Rat acute toxicity2.6276 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7167
hERG inhibition (predictor II)Inhibitor0.6775
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

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Details1. Nitric oxide synthase, inducible
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tetrahydrobiopterin binding
Specific Function
Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity ...
Gene Name
NOS2
Uniprot ID
P35228
Uniprot Name
Nitric oxide synthase, inducible
Molecular Weight
131116.3 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 21:18 / Updated at June 12, 2020 16:52