Identification
- Generic Name
- 9-Aminophenanthrene
- DrugBank Accession Number
- DB03369
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 9-Aminophenanthrene (DB03369)
- 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
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U6-deoxyerythronolide B hydroxylase Not Available Saccharopolyspora 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PubChem Compound
- 13695
- PubChem Substance
- 46506580
- ChemSpider
- 13102
- ChEBI
- 50475
- ChEMBL
- CHEMBL83088
- ZINC
- ZINC000001509324
- PDBe Ligand
- 9AP
- PDB Entries
- 1egy
Clinical Trials
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
Property Value Source Water Solubility 0.00581 mg/mL ALOGPS logP 3.65 ALOGPS logP 3.12 Chemaxon logS -4.5 ALOGPS pKa (Strongest Basic) 3.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 63.66 m3·mol-1 Chemaxon Polarizability 21.86 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9946 Blood Brain Barrier + 0.9609 Caco-2 permeable + 0.7938 P-glycoprotein substrate Non-substrate 0.825 P-glycoprotein inhibitor I Non-inhibitor 0.9371 P-glycoprotein inhibitor II Non-inhibitor 0.8999 Renal organic cation transporter Non-inhibitor 0.8348 CYP450 2C9 substrate Non-substrate 0.8405 CYP450 2D6 substrate Non-substrate 0.8557 CYP450 3A4 substrate Non-substrate 0.7437 CYP450 1A2 substrate Inhibitor 0.8758 CYP450 2C9 inhibitor Non-inhibitor 0.7292 CYP450 2D6 inhibitor Non-inhibitor 0.5896 CYP450 2C19 inhibitor Inhibitor 0.7754 CYP450 3A4 inhibitor Non-inhibitor 0.8309 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6288 Ames test AMES toxic 0.9106 Carcinogenicity Non-carcinogens 0.5889 Biodegradation Not ready biodegradable 0.9026 Rat acute toxicity 2.2764 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9524 hERG inhibition (predictor II) Non-inhibitor 0.8395
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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