Identification
- Generic Name
- 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine
- DrugBank Accession Number
- DB01977
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine (DB01977)
- Weight
- Average: 289.3312
Monoisotopic: 289.121512117 - Chemical Formula
- C18H15N3O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUrokinase-type plasminogen activator Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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 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
- Amidine / Aromatic anilide / Aromatic homopolycyclic compound / Carboxamide group / Carboximidamide / Carboxylic acid amidine / Carboxylic acid derivative / Hydrocarbon derivative / Monocyclic benzene moiety / Naphthalene-2-carboxanilide
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447732
- PubChem Substance
- 46504984
- ChemSpider
- 394745
- BindingDB
- 50138670
- ChEMBL
- CHEMBL104937
- ZINC
- ZINC000002047486
- PDBe Ligand
- 675
- PDB Entries
- 1owe / 4fu9
Clinical Trials
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
Property Value Source Water Solubility 0.0129 mg/mL ALOGPS logP 2.46 ALOGPS logP 2.98 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 15.54 Chemaxon pKa (Strongest Basic) 11.29 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.97 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 99.71 m3·mol-1 Chemaxon Polarizability 32.28 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9631 Blood Brain Barrier + 0.9851 Caco-2 permeable - 0.5823 P-glycoprotein substrate Non-substrate 0.6896 P-glycoprotein inhibitor I Non-inhibitor 0.9351 P-glycoprotein inhibitor II Non-inhibitor 0.8151 Renal organic cation transporter Non-inhibitor 0.8154 CYP450 2C9 substrate Non-substrate 0.741 CYP450 2D6 substrate Non-substrate 0.8053 CYP450 3A4 substrate Non-substrate 0.6867 CYP450 1A2 substrate Inhibitor 0.7172 CYP450 2C9 inhibitor Non-inhibitor 0.7629 CYP450 2D6 inhibitor Non-inhibitor 0.7054 CYP450 2C19 inhibitor Non-inhibitor 0.7947 CYP450 3A4 inhibitor Non-inhibitor 0.8506 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5542 Ames test Non AMES toxic 0.6169 Carcinogenicity Non-carcinogens 0.6444 Biodegradation Not ready biodegradable 0.9575 Rat acute toxicity 2.6046 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9952 hERG inhibition (predictor II) Non-inhibitor 0.904
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-2910000000-f90cabd8999f885e2d4b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-3968ed61957c85d6a5b5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000g-6090000000-7ebbae8907beced2cf92 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-0940000000-e207683c285b3071ff1a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1290000000-f6b8b4f55dcb3b47867f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1920000000-b7547af56a7d709e12a4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pc0-0910000000-a4b473f1b0f50d306074 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.41261 predictedDeepCCS 1.0 (2019) [M+H]+ 168.77065 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.32341 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52