6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine

Identification

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Name
6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine
Accession Number
DB01977  (EXPT00275)
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: 289.3312
Monoisotopic: 289.121512117
Chemical Formula
C18H15N3O
InChI Key
AECPTICWHONWNW-UHFFFAOYSA-N
InChI
InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)
IUPAC Name
6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide
SMILES
NC(=N)C1=CC=C2C=C(C=CC2=C1)C(=O)NC1=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
447732
PubChem Substance
46504984
ChemSpider
394745
BindingDB
50138670
ChEMBL
CHEMBL104937
HET
675
PDB Entries
1owe / 4fu9

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 Solubility0.0129 mg/mLALOGPS
logP2.46ALOGPS
logP2.67ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.14ChemAxon
pKa (Strongest Basic)11.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.97 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity99.71 m3·mol-1ChemAxon
Polarizability32.28 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9631
Blood Brain Barrier+0.9851
Caco-2 permeable-0.5823
P-glycoprotein substrateNon-substrate0.6896
P-glycoprotein inhibitor INon-inhibitor0.9351
P-glycoprotein inhibitor IINon-inhibitor0.8151
Renal organic cation transporterNon-inhibitor0.8154
CYP450 2C9 substrateNon-substrate0.741
CYP450 2D6 substrateNon-substrate0.8053
CYP450 3A4 substrateNon-substrate0.6867
CYP450 1A2 substrateInhibitor0.7172
CYP450 2C9 inhibitorNon-inhibitor0.7629
CYP450 2D6 inhibitorNon-inhibitor0.7054
CYP450 2C19 inhibitorNon-inhibitor0.7947
CYP450 3A4 inhibitorNon-inhibitor0.8506
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5542
Ames testNon AMES toxic0.6169
CarcinogenicityNon-carcinogens0.6444
BiodegradationNot ready biodegradable0.9575
Rat acute toxicity2.6046 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9952
hERG inhibition (predictor II)Non-inhibitor0.904
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 naphthalene-2-carboxanilides. These are naphthalene-2-carboxamides, where the carboxamide group is substituted with an aniline.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalenecarboxylic acids and derivatives
Direct Parent
Naphthalene-2-carboxanilides
Alternative Parents
Aromatic anilides / Secondary carboxylic acid amides / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Naphthalene-2-carboxanilide / Aromatic anilide / Monocyclic benzene moiety / Carboxamide group / Secondary carboxylic acid amide / Carboximidamide / Carboxylic acid derivative / Amidine / Carboxylic acid amidine / Organic oxide
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 05:25