Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine

Identification

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Name
Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine
Accession Number
DB03476  (EXPT00296)
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: 286.3703
Monoisotopic: 286.146998586
Chemical Formula
C20H18N2
InChI Key
NQRIWXVAIWPBEM-OALUTQOASA-N
InChI
InChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1
IUPAC Name
6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide
SMILES
[H][C@]1(C[C@@]1([H])C1=CC2=CC=C(C=C2C=C1)C(N)=N)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UUrokinase-type plasminogen activatorNot 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
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
448841
PubChem Substance
46508180
ChemSpider
395520
HET
745
PDB Entries
1u6q

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 Solubility0.000395 mg/mLALOGPS
logP4.06ALOGPS
logP4.09ChemAxon
logS-5.9ALOGPS
pKa (Strongest Basic)11.32ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.87 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.21 m3·mol-1ChemAxon
Polarizability33.82 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9942
Blood Brain Barrier+0.8736
Caco-2 permeable-0.6524
P-glycoprotein substrateNon-substrate0.6329
P-glycoprotein inhibitor INon-inhibitor0.9101
P-glycoprotein inhibitor IINon-inhibitor0.8922
Renal organic cation transporterNon-inhibitor0.7244
CYP450 2C9 substrateNon-substrate0.7445
CYP450 2D6 substrateNon-substrate0.7835
CYP450 3A4 substrateNon-substrate0.7545
CYP450 1A2 substrateNon-inhibitor0.5778
CYP450 2C9 inhibitorNon-inhibitor0.7498
CYP450 2D6 inhibitorNon-inhibitor0.7751
CYP450 2C19 inhibitorNon-inhibitor0.7867
CYP450 3A4 inhibitorNon-inhibitor0.7313
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.548
Ames testNon AMES toxic0.7151
CarcinogenicityNon-carcinogens0.6863
BiodegradationNot ready biodegradable0.9942
Rat acute toxicity2.7995 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9915
hERG inhibition (predictor II)Non-inhibitor0.854
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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Stilbenes
Sub Class
Not Available
Direct Parent
Stilbenes
Alternative Parents
Naphthalenes / Benzene and substituted derivatives / Carboximidamides / Carboxamidines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Stilbene / Naphthalene / Benzenoid / Monocyclic benzene moiety / Carboximidamide / Carboxylic acid amidine / Amidine / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
Gene Name
PLAU
Uniprot ID
P00749
Uniprot Name
Urokinase-type plasminogen activator
Molecular Weight
48507.09 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on June 04, 2019 05:51