NAV

1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine

Identification

Generic Name
1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine
DrugBank Accession Number
DB08685
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 191.2728
Monoisotopic: 191.142247559
Chemical Formula
C11H17N3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlutaryl-CoA dehydrogenaseNot AvailableBurkholderia pseudomallei (strain 1710b)
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 dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Dialkylarylamines
Alternative Parents
Aralkylamines / Benzenoids / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Hydrocarbon derivative / Organoheterocyclic compound / Organopnictogen compound / Primary aliphatic amine / Primary amine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
TWGYATHIWDUKGY-UHFFFAOYSA-N
InChI
InChI=1S/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3
IUPAC Name
1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine
SMILES
CN1CCN(C)C2=CC(CN)=CC=C12

References

General References
Not Available
PubChem Compound
7127816
PubChem Substance
99445156
ChemSpider
5471643
ZINC
ZINC000004200686
PDBe Ligand
UFO

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 Solubility13.7 mg/mLALOGPS
logP1.52ALOGPS
logP1.14Chemaxon
logS-1.2ALOGPS
pKa (Strongest Basic)9.51Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area32.5 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity61.42 m3·mol-1Chemaxon
Polarizability22.49 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9738
Blood Brain Barrier+0.9865
Caco-2 permeable+0.7871
P-glycoprotein substrateSubstrate0.8331
P-glycoprotein inhibitor INon-inhibitor0.5606
P-glycoprotein inhibitor IINon-inhibitor0.9469
Renal organic cation transporterInhibitor0.7093
CYP450 2C9 substrateNon-substrate0.8848
CYP450 2D6 substrateSubstrate0.8041
CYP450 3A4 substrateNon-substrate0.5671
CYP450 1A2 substrateInhibitor0.675
CYP450 2C9 inhibitorNon-inhibitor0.9636
CYP450 2D6 inhibitorInhibitor0.833
CYP450 2C19 inhibitorNon-inhibitor0.9097
CYP450 3A4 inhibitorNon-inhibitor0.8905
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8618
Ames testNon AMES toxic0.6398
CarcinogenicityNon-carcinogens0.931
BiodegradationNot ready biodegradable0.9938
Rat acute toxicity2.5587 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8101
hERG inhibition (predictor II)Inhibitor0.7922
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-MSsplash10-0032-0900000000-6d80edef950df78da3d5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0900000000-35fbfcb821f37938d936
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-2566c0d8db851a8aea59
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0900000000-60c87ffa57f602350b8b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dm-0900000000-6d9d08fcb43a6bc7c2be
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-1900000000-aec011b320d71d47639a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000y-2900000000-81211ea1159820c7b92d
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]-150.8037363
predicted
DarkChem Lite v0.1.0
[M-H]-139.6318
predicted
DeepCCS 1.0 (2019)
[M+H]+151.5555363
predicted
DarkChem Lite v0.1.0
[M+H]+143.45915
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.7643363
predicted
DarkChem Lite v0.1.0
[M+Na]+152.58174
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glutaryl-CoA dehydrogenase
Kind
Protein
Organism
Burkholderia pseudomallei (strain 1710b)
Pharmacological action
Unknown
General Function
Flavin adenine dinucleotide binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q3JP94
Uniprot Name
Glutaryl-CoA dehydrogenase
Molecular Weight
43116.95 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 21:33 / Updated at June 12, 2020 16:52