(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE
Star0
Identification
- Generic Name
- (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE
- DrugBank Accession Number
- DB07883
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 291.3868
Monoisotopic: 291.162314299 - Chemical Formula
- C20H21NO
- Synonyms
- Not Available
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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg gamma-1 chain C region 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 linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Diarylheptanoids
- Sub Class
- Linear diarylheptanoids
- Direct Parent
- Linear diarylheptanoids
- Alternative Parents
- Alkyl-phenylketones / Bicyclic monoterpenoids / Aromatic monoterpenoids / Benzoyl derivatives / Aryl alkyl ketones / Aralkylamines / Alpha-amino ketones / Organopnictogen compounds / Organic oxides / Monoalkylamines show 1 more
- Substituents
- Alkyl-phenylketone / Alpha-aminoketone / Amine / Aralkylamine / Aromatic homopolycyclic compound / Aromatic monoterpenoid / Aryl alkyl ketone / Aryl ketone / Benzenoid / Benzoyl show 16 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- primary amino compound, aromatic ketone (CHEBI:71545)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XJQDTOANLAPEIM-JRBPQWBISA-N
- InChI
- InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1
- IUPAC Name
- (1R,2R,3S,4S)-2-benzoyl-3-phenylbicyclo[2.2.1]heptan-2-amine
- SMILES
- [H][C@]12CC[C@]([H])(C1)[C@](N)(C(=O)C1=CC=CC=C1)[C@]2([H])C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1jgu
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 0.00323 mg/mL ALOGPS logP 3.56 ALOGPS logP 3.88 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) 7.94 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 43.09 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 88.06 m3·mol-1 Chemaxon Polarizability 32.19 Å3 Chemaxon Number of Rings 4 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 + 1.0 Blood Brain Barrier + 0.987 Caco-2 permeable + 0.5888 P-glycoprotein substrate Non-substrate 0.7078 P-glycoprotein inhibitor I Non-inhibitor 0.7989 P-glycoprotein inhibitor II Non-inhibitor 0.6562 Renal organic cation transporter Non-inhibitor 0.7804 CYP450 2C9 substrate Non-substrate 0.7925 CYP450 2D6 substrate Non-substrate 0.838 CYP450 3A4 substrate Non-substrate 0.5785 CYP450 1A2 substrate Inhibitor 0.5962 CYP450 2C9 inhibitor Non-inhibitor 0.7141 CYP450 2D6 inhibitor Non-inhibitor 0.7799 CYP450 2C19 inhibitor Non-inhibitor 0.5657 CYP450 3A4 inhibitor Non-inhibitor 0.7872 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6295 Ames test Non AMES toxic 0.7707 Carcinogenicity Non-carcinogens 0.8316 Biodegradation Not ready biodegradable 0.7245 Rat acute toxicity 2.9167 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.963 hERG inhibition (predictor II) Non-inhibitor 0.6742
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-5900000000-6c4b6110cb80f2fc5a37 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-537ad853daddee322411 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-661856c4b6de7312c6b9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-0930000000-5976f5959a8e6f30acdf Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-054o-0590000000-74c5bfd26c2843dc8d34 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05o0-1910000000-eed8735bab424113f26a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-5790000000-a770075dfeb2cc7fe2e2 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]- 174.39708 predictedDeepCCS 1.0 (2019) [M+H]+ 176.79265 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.70517 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsIg gamma-1 chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGHG1
- Uniprot ID
- P01857
- Uniprot Name
- Ig gamma-1 chain C region
- Molecular Weight
- 36105.695 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 15, 2010 21:26 / Updated at June 12, 2020 16:52