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Identification
Name(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE
Accession NumberDB07883
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 291.3868
Monoisotopic: 291.162314299
Chemical FormulaC20H21NO
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentLinear diarylheptanoids
Alternative Parents
Substituents
  • Linear 1,7-diphenylheptane skeleton
  • Norbornane monoterpenoid
  • Monoterpenoid
  • Bicyclic monoterpenoid
  • Aromatic monoterpenoid
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzoyl
  • Aralkylamine
  • Cyclohexylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha-aminoketone
  • Ketone
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Immunoglobulin receptor binding
Specific Function:
Not Available
Gene Name:
IGHG1
Uniprot ID:
P01857
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 ]
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Drug created on September 15, 2010 15:26 / Updated on August 17, 2016 12:24