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Aminoanthracene

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Overview

Structure
DrugBank ID
DB01976
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Aminoanthracene
DrugBank Accession Number
DB01976
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 193.2438
Monoisotopic: 193.089149357
Chemical Formula
C14H11N
Synonyms
Not Available
External IDs
  • NSC-60017
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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
Not Available
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
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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 anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Anthracenes
Sub Class
Not Available
Direct Parent
Anthracenes
Alternative Parents
Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Anthracene / Aromatic homopolycyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Primary amine
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
anthracenamine (CHEBI:40678)
Affected organisms
Not Available

Chemical Identifiers

UNII
8H6056DWN2
CAS number
62813-37-0
InChI Key
YUENFNPLGJCNRB-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2
IUPAC Name
anthracen-1-amine
SMILES
NC1=CC=CC2=C1C=C1C=CC=CC1=C2

References

General References
Not Available
PubChem Compound
11885
PubChem Substance
46507770
ChemSpider
11392
ChEBI
40678
ChEMBL
CHEMBL82321
ZINC
ZINC000001689948
PDBe Ligand
ANC
PDB Entries
1gt1 / 1hn2

Clinical Trials

Clinical Trials
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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 Solubility0.00545 mg/mLALOGPS
logP3.62ALOGPS
logP3.12Chemaxon
logS-4.6ALOGPS
pKa (Strongest Basic)4.07Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity63.66 m3·mol-1Chemaxon
Polarizability22.01 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9946
Blood Brain Barrier+0.9609
Caco-2 permeable+0.7938
P-glycoprotein substrateNon-substrate0.825
P-glycoprotein inhibitor INon-inhibitor0.9371
P-glycoprotein inhibitor IINon-inhibitor0.8999
Renal organic cation transporterNon-inhibitor0.8348
CYP450 2C9 substrateNon-substrate0.8405
CYP450 2D6 substrateNon-substrate0.8557
CYP450 3A4 substrateNon-substrate0.7437
CYP450 1A2 substrateInhibitor0.8758
CYP450 2C9 inhibitorNon-inhibitor0.7292
CYP450 2D6 inhibitorNon-inhibitor0.5896
CYP450 2C19 inhibitorInhibitor0.7754
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6288
Ames testAMES toxic0.9106
CarcinogenicityNon-carcinogens0.5889
BiodegradationNot ready biodegradable0.9026
Rat acute toxicity2.2764 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9524
hERG inhibition (predictor II)Non-inhibitor0.8395
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-MSsplash10-0006-0900000000-b59cb6d5ed965591cb5b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-194227436d50462d2189
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-e2124dcc6b482289fe9d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-9bf6774e92e9a5fe8741
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-48cd21899ab5ce6962c6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-0900000000-60250b6e005ecf9a5c99
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gbc-0900000000-b6b71b5efd8bd9689b72
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]-147.275781
predicted
DarkChem Lite v0.1.0
[M-H]-137.31227
predicted
DeepCCS 1.0 (2019)
[M+H]+148.241081
predicted
DarkChem Lite v0.1.0
[M+H]+139.84947
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.261981
predicted
DarkChem Lite v0.1.0
[M+Na]+148.05273
predicted
DeepCCS 1.0 (2019)

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