(3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE
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Identification
- Generic Name
- (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE
- DrugBank Accession Number
- DB04709
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 350.3679
Monoisotopic: 350.126657074 - Chemical Formula
- C20H18N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAndrogen receptor Not Available Humans - 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. View sample adverse effects data in our new Data Library!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 nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Nitronaphthalenes
- Direct Parent
- Nitronaphthalenes
- Alternative Parents
- Isoindolones / Nitroaromatic compounds / Pyrrolidine-2-ones / N-substituted carboxylic acid imides / Dicarboximides / Lactams / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- 1-nitronaphthalene / 2-pyrrolidone / Allyl-type 1,3-dipolar organic compound / Aromatic heteropolycyclic compound / Azacycle / C-nitro compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DEJXHCDDTLTVNB-FRVJLOGJSA-N
- InChI
- InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11-,12+,17-,18+
- IUPAC Name
- (1R,2S,6R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.0^{2,6}]undecane-3,5-dione
- SMILES
- [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@]1([H])CC[C@@]2([H])CC1)C1=CC=C(C2=CC=CC=C12)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1xnn
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 0.00903 mg/mL ALOGPS logP 3.28 ALOGPS logP 3.44 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 16.9 Chemaxon pKa (Strongest Basic) -1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 80.52 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 93.57 m3·mol-1 Chemaxon Polarizability 35.71 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9945 Blood Brain Barrier + 0.9811 Caco-2 permeable - 0.5409 P-glycoprotein substrate Non-substrate 0.7123 P-glycoprotein inhibitor I Non-inhibitor 0.801 P-glycoprotein inhibitor II Inhibitor 0.62 Renal organic cation transporter Non-inhibitor 0.8221 CYP450 2C9 substrate Non-substrate 0.812 CYP450 2D6 substrate Non-substrate 0.8283 CYP450 3A4 substrate Substrate 0.5722 CYP450 1A2 substrate Non-inhibitor 0.694 CYP450 2C9 inhibitor Non-inhibitor 0.6054 CYP450 2D6 inhibitor Non-inhibitor 0.9195 CYP450 2C19 inhibitor Inhibitor 0.5145 CYP450 3A4 inhibitor Inhibitor 0.5096 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5429 Ames test AMES toxic 0.8308 Carcinogenicity Non-carcinogens 0.753 Biodegradation Not ready biodegradable 0.9333 Rat acute toxicity 2.2289 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8313 hERG inhibition (predictor II) Non-inhibitor 0.8064
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.83669 predictedDeepCCS 1.0 (2019) [M+H]+ 168.92055 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.83257 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAndrogen receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription ...
- Gene Name
- AR
- Uniprot ID
- P10275
- Uniprot Name
- Androgen receptor
- Molecular Weight
- 98987.9 Da
References
- 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 11, 2007 17:49 / Updated at June 12, 2020 16:52