6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine
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Identification
- Generic Name
- 6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine
- DrugBank Accession Number
- DB02473
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 384.4736
Monoisotopic: 384.19501141 - Chemical Formula
- C24H24N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalenecarboxylic acids and derivatives
- Direct Parent
- Naphthalenecarboxamides
- Alternative Parents
- Dihydroisoquinolines / Secondary carboxylic acid amides / Ketimines / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organic oxides show 1 more
- Substituents
- 2-naphthalenecarboxamide / Amidine / Aromatic heteropolycyclic compound / Azacycle / Carboxamide group / Carboximidamide / Carboxylic acid amidine / Carboxylic acid derivative / Dihydroisoquinoline / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XRHANBWAKSYPEN-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)
- IUPAC Name
- 6-carbamimidoyl-N-[1-(propan-2-yl)-3,4-dihydroisoquinolin-7-yl]naphthalene-2-carboxamide
- SMILES
- CC(C)C1=NCCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447735
- PubChem Substance
- 46508461
- ChemSpider
- 394748
- BindingDB
- 50138667
- ChEMBL
- CHEMBL109367
- ZINC
- ZINC000005962501
- PDBe Ligand
- 155
- PDB Entries
- 1owj
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 0.00423 mg/mL ALOGPS logP 3.79 ALOGPS logP 4.05 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 15.36 Chemaxon pKa (Strongest Basic) 11.29 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 91.33 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 129.58 m3·mol-1 Chemaxon Polarizability 44.47 Å3 Chemaxon Number of Rings 4 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 + 0.9278 Blood Brain Barrier + 0.966 Caco-2 permeable - 0.5367 P-glycoprotein substrate Substrate 0.7141 P-glycoprotein inhibitor I Non-inhibitor 0.8559 P-glycoprotein inhibitor II Non-inhibitor 0.7663 Renal organic cation transporter Non-inhibitor 0.5066 CYP450 2C9 substrate Non-substrate 0.7758 CYP450 2D6 substrate Non-substrate 0.7025 CYP450 3A4 substrate Substrate 0.5885 CYP450 1A2 substrate Inhibitor 0.6223 CYP450 2C9 inhibitor Non-inhibitor 0.8635 CYP450 2D6 inhibitor Non-inhibitor 0.8353 CYP450 2C19 inhibitor Non-inhibitor 0.7648 CYP450 3A4 inhibitor Non-inhibitor 0.6984 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7868 Ames test Non AMES toxic 0.6389 Carcinogenicity Non-carcinogens 0.8778 Biodegradation Not ready biodegradable 0.9646 Rat acute toxicity 2.7716 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9942 hERG inhibition (predictor II) Non-inhibitor 0.5555
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0009000000-a1d39b8577772a69b047 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-1c010cdf1c290bc0dcce Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0109000000-110782c93822b437e77d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-0109000000-c811ba4774202873369d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0532-0926000000-db07bd53687e1855544b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-5319000000-5b77437ae487d428dbf1 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]- 199.1035 predictedDeepCCS 1.0 (2019) [M+H]+ 201.4615 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.24187 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUrokinase-type plasminogen activator
- 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 July 02, 2020 13:17