NAV

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

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
3D
Similar Structures
Weight
Average: 291.3868
Monoisotopic: 291.162314299
Chemical Formula
C20H21NO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg gamma-1 chain C regionNot AvailableHumans
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
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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
PubChem Compound
446476
PubChem Substance
99444354
ChemSpider
393817
ChEBI
71545
ZINC
ZINC000006581971
PDBe Ligand
HBC
PDB Entries
1jgu

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-000i-5900000000-6c4b6110cb80f2fc5a37
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-537ad853daddee322411
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-661856c4b6de7312c6b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-0930000000-5976f5959a8e6f30acdf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-054o-0590000000-74c5bfd26c2843dc8d34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05o0-1910000000-eed8735bab424113f26a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-5790000000-a770075dfeb2cc7fe2e2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.39708
predicted
DeepCCS 1.0 (2019)
[M+H]+176.79265
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.70517
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig 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
  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. [Article]

Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52