NAV

N-(3-AMINOPROPYL)-2-NITROBENZENAMINE

Identification

Generic Name
N-(3-AMINOPROPYL)-2-NITROBENZENAMINE
DrugBank Accession Number
DB08291
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 195.2184
Monoisotopic: 195.100776675
Chemical Formula
C9H13N3O2
Synonyms
Not Available
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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
UHistone acetyltransferase KAT2BNot 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 nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Nitrobenzenes
Direct Parent
Nitrobenzenes
Alternative Parents
Phenylalkylamines / Nitroaromatic compounds / Aniline and substituted anilines / Secondary alkylarylamines / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organic zwitterions / Organic oxides / Monoalkylamines
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Substituents
Allyl-type 1,3-dipolar organic compound / Amine / Aniline or substituted anilines / Aromatic homomonocyclic compound / C-nitro compound / Hydrocarbon derivative / Nitroaromatic compound / Nitrobenzene / Organic 1,3-dipolar compound / Organic nitro compound
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
KSJ78WBX6K
CAS number
Not Available
InChI Key
GVGDDEYVTBKACE-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2
IUPAC Name
N1-(2-nitrophenyl)propane-1,3-diamine
SMILES
NCCCNC1=CC=CC=C1[N+]([O-])=O

References

General References
Not Available
PubChem Compound
3581192
PubChem Substance
99444762
ChemSpider
2817851
ChEMBL
CHEMBL1234797
ZINC
ZINC000004045568
PDBe Ligand
NP2
PDB Entries
1wum

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 Solubility0.678 mg/mLALOGPS
logP1.43ALOGPS
logP1.3Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)14.61Chemaxon
pKa (Strongest Basic)9.82Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area81.19 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity55.39 m3·mol-1Chemaxon
Polarizability20.22 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9375
Blood Brain Barrier+0.8147
Caco-2 permeable-0.5116
P-glycoprotein substrateNon-substrate0.613
P-glycoprotein inhibitor INon-inhibitor0.7792
P-glycoprotein inhibitor IINon-inhibitor0.867
Renal organic cation transporterNon-inhibitor0.7478
CYP450 2C9 substrateNon-substrate0.86
CYP450 2D6 substrateNon-substrate0.7872
CYP450 3A4 substrateNon-substrate0.6921
CYP450 1A2 substrateInhibitor0.8125
CYP450 2C9 inhibitorNon-inhibitor0.5827
CYP450 2D6 inhibitorNon-inhibitor0.8542
CYP450 2C19 inhibitorNon-inhibitor0.6061
CYP450 3A4 inhibitorNon-inhibitor0.8462
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7608
Ames testAMES toxic0.8911
CarcinogenicityNon-carcinogens0.5752
BiodegradationNot ready biodegradable0.9423
Rat acute toxicity2.5016 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5
hERG inhibition (predictor II)Non-inhibitor0.665
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-MSsplash10-0f89-9700000000-89cf931a0dfe01242b30
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]-150.9480239
predicted
DarkChem Lite v0.1.0
[M-H]-144.47496
predicted
DeepCCS 1.0 (2019)
[M+H]+151.7969239
predicted
DarkChem Lite v0.1.0
[M+H]+148.37563
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.1002239
predicted
DarkChem Lite v0.1.0
[M+Na]+157.1907
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Histone acetyltransferase KAT2B
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcription factor binding
Specific Function
Functions as a histone acetyltransferase (HAT) to promote transcriptional activation. Has significant histone acetyltransferase activity with core histones (H3 and H4), and also with nucleosome cor...
Gene Name
KAT2B
Uniprot ID
Q92831
Uniprot Name
Histone acetyltransferase KAT2B
Molecular Weight
93012.295 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 21:30 / Updated at June 12, 2020 16:52