(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE

Identification

Name
(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE
Accession Number
DB07883
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 291.3868
Monoisotopic: 291.162314299
Chemical Formula
C20H21NO
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][[email protected]]12CC[[email protected]]([H])(C1)[[email protected]](N)(C(=O)C1=CC=CC=C1)[[email protected]]2([H])C1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIg gamma-1 chain C regionNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446476
PubChem Substance
99444354
ChemSpider
393817
ChEBI
71545
HET
HBC
PDB Entries
1jgu

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00323 mg/mLALOGPS
logP3.56ALOGPS
logP3.88ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)7.94ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity88.06 m3·mol-1ChemAxon
Polarizability32.19 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.987
Caco-2 permeable+0.5888
P-glycoprotein substrateNon-substrate0.7078
P-glycoprotein inhibitor INon-inhibitor0.7989
P-glycoprotein inhibitor IINon-inhibitor0.6562
Renal organic cation transporterNon-inhibitor0.7804
CYP450 2C9 substrateNon-substrate0.7925
CYP450 2D6 substrateNon-substrate0.838
CYP450 3A4 substrateNon-substrate0.5785
CYP450 1A2 substrateInhibitor0.5962
CYP450 2C9 inhibitorNon-inhibitor0.7141
CYP450 2D6 inhibitorNon-inhibitor0.7799
CYP450 2C19 inhibitorNon-inhibitor0.5657
CYP450 3A4 inhibitorNon-inhibitor0.7872
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6295
Ames testNon AMES toxic0.7707
CarcinogenicityNon-carcinogens0.8316
BiodegradationNot ready biodegradable0.7245
Rat acute toxicity2.9167 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.963
hERG inhibition (predictor II)Non-inhibitor0.6742
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Linear 1,7-diphenylheptane skeleton / Alkyl-phenylketone / Aromatic monoterpenoid / Bicyclic monoterpenoid / Norbornane monoterpenoid / Monoterpenoid / Phenylketone / Benzoyl / Aryl alkyl ketone / Aryl ketone
show 16 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
primary amino compound, aromatic ketone (CHEBI:71545)

Targets

Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on December 01, 2017 15:57