9-Aminophenanthrene

Identification

Generic Name
9-Aminophenanthrene
DrugBank Accession Number
DB03369
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 193.2438
Monoisotopic: 193.089149357
Chemical Formula
C14H11N
Synonyms
  • 9-phenanthrenamine
  • 9-phenanthrylamine
  • phenanthren-9-amine
  • Phenanthren-9-ylamine

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U6-deoxyerythronolide B hydroxylaseNot AvailableSaccharopolyspora erythraea (strain NRRL 23338)
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 phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenanthrenes and derivatives
Sub Class
Not Available
Direct Parent
Phenanthrenes and derivatives
Alternative Parents
Naphthalenes / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aromatic homopolycyclic compound / Hydrocarbon derivative / Naphthalene / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Phenanthrene / Primary amine
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
phenanthrenamine (CHEBI:50475)
Affected organisms
Not Available

Chemical Identifiers

UNII
7M9M5KM2XY
CAS number
947-73-9
InChI Key
KIHQWOBUUIPWAN-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2
IUPAC Name
phenanthren-9-amine
SMILES
NC1=CC2=CC=CC=C2C2=CC=CC=C12

References

General References
Not Available
PubChem Compound
13695
PubChem Substance
46506580
ChemSpider
13102
ChEBI
50475
ChEMBL
CHEMBL83088
ZINC
ZINC000001509324
PDBe Ligand
9AP
PDB Entries
1egy

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 Solubility0.00581 mg/mLALOGPS
logP3.65ALOGPS
logP3.12Chemaxon
logS-4.5ALOGPS
pKa (Strongest Basic)3.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity63.66 m3·mol-1Chemaxon
Polarizability21.86 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-MSsplash10-00kf-1900000000-d1b29567fd635c283252
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-194227436d50462d2189
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-9bf6774e92e9a5fe8741
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-be73efec9dfdb4ac4a01
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-0900000000-06ccb679864d4d81fada
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-be73efec9dfdb4ac4a01
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-d535d2687da73977264b
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]-146.457281
predicted
DarkChem Lite v0.1.0
[M-H]-140.73222
predicted
DeepCCS 1.0 (2019)
[M+H]+147.192081
predicted
DarkChem Lite v0.1.0
[M+H]+143.12779
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.575981
predicted
DarkChem Lite v0.1.0
[M+Na]+149.21916
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Saccharopolyspora erythraea (strain NRRL 23338)
Pharmacological action
Unknown
General Function
Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
Specific Function
Catalyzes the NADPH-dependent conversion of 6-deoxyerythronolide B (6-DEB) to erythronolide B (EB) by the insertion of an oxygen at the 6S position of 6-DEB. Requires the participation of a ferredo...
Gene Name
eryF
Uniprot ID
Q00441
Uniprot Name
6-deoxyerythronolide B hydroxylase
Molecular Weight
45098.685 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]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52