NAV

N-Allylaniline

Identification

Generic Name
N-Allylaniline
DrugBank Accession Number
DB02870
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 133.1903
Monoisotopic: 133.089149357
Chemical Formula
C9H11N
Synonyms
Not Available
External IDs
  • NSC-1967
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria phage T4
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 phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Phenylalkylamines
Alternative Parents
Aniline and substituted anilines / Secondary alkylarylamines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organopnictogen compound / Phenylalkylamine / Secondary aliphatic/aromatic amine / Secondary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Q7S639GWXG
CAS number
589-09-3
InChI Key
LQFLWKPCQITJIH-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
IUPAC Name
N-(prop-2-en-1-yl)aniline
SMILES
C=CCNC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
68525
PubChem Substance
46508510
ChemSpider
61800
ChEMBL
CHEMBL1234871
ZINC
ZINC000012363587
PDBe Ligand
NYL
PDB Entries
1ovk

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 Solubility7.31 mg/mLALOGPS
logP2.55ALOGPS
logP2.18Chemaxon
logS-1.3ALOGPS
pKa (Strongest Basic)4.54Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area12.03 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity45.41 m3·mol-1Chemaxon
Polarizability15.66 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.984
Blood Brain Barrier+0.9746
Caco-2 permeable+0.826
P-glycoprotein substrateNon-substrate0.8277
P-glycoprotein inhibitor INon-inhibitor0.8862
P-glycoprotein inhibitor IINon-inhibitor0.7679
Renal organic cation transporterNon-inhibitor0.7181
CYP450 2C9 substrateNon-substrate0.8319
CYP450 2D6 substrateNon-substrate0.7378
CYP450 3A4 substrateNon-substrate0.7659
CYP450 1A2 substrateInhibitor0.9161
CYP450 2C9 inhibitorNon-inhibitor0.6415
CYP450 2D6 inhibitorNon-inhibitor0.7332
CYP450 2C19 inhibitorInhibitor0.7537
CYP450 3A4 inhibitorNon-inhibitor0.9107
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5385
Ames testNon AMES toxic0.5482
CarcinogenicityNon-carcinogens0.5074
BiodegradationNot ready biodegradable0.907
Rat acute toxicity2.3818 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8309
hERG inhibition (predictor II)Non-inhibitor0.936
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-MSsplash10-0536-9700000000-16660d255de39e73f927
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-e2b342270d4782ae37b3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-3900000000-f8d14cbf70daa0ae2718
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-6020be8063e60ccd83d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-525e858faa3592c5b0af
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-beb9a41fee802cd7105b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-466ed40558076cbf7777
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]-132.4529945
predicted
DarkChem Lite v0.1.0
[M-H]-125.148865
predicted
DeepCCS 1.0 (2019)
[M+H]+133.2491945
predicted
DarkChem Lite v0.1.0
[M+H]+128.36589
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.8297945
predicted
DarkChem Lite v0.1.0
[M+Na]+137.35655
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lysozyme
Kind
Protein
Organism
Enterobacteria phage T4
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
Gene Name
E
Uniprot ID
P00720
Uniprot Name
Endolysin
Molecular Weight
18691.385 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52