7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide

Identification

Generic Name
7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide
DrugBank Accession Number
DB03046
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 344.388
Monoisotopic: 344.094311088
Chemical Formula
C16H16N4O3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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

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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Anisoles / Alkyl aryl ethers / Sulfonyls / Pyrazoles / Organosulfonic acids and derivatives / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds
show 2 more
Substituents
Alkyl aryl ether / Amidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Carboximidamide / Carboxylic acid amidine / Ether / Heteroaromatic compound
show 14 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
KQUXAFOLFXHVQN-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-9H,1-2H3,(H3,17,18)
IUPAC Name
8-(1-methanesulfonyl-1H-pyrazol-4-yl)-7-methoxynaphthalene-2-carboximidamide
SMILES
COC1=CC=C2C=CC(=CC2=C1C1=CN(N=C1)S(C)(=O)=O)C(N)=N

References

General References
Not Available
PubChem Compound
5289529
PubChem Substance
46507183
ChemSpider
4451476
BindingDB
50147085
ChEMBL
CHEMBL321944
ZINC
ZINC000012503001
PDBe Ligand
UI3
PDB Entries
1sqt / 4fui

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 Solubility0.0945 mg/mLALOGPS
logP1.49ALOGPS
logP0.49Chemaxon
logS-3.6ALOGPS
pKa (Strongest Basic)11.26Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area111.06 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity102.34 m3·mol-1Chemaxon
Polarizability34.96 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.5918
Caco-2 permeable-0.5433
P-glycoprotein substrateNon-substrate0.6838
P-glycoprotein inhibitor INon-inhibitor0.8321
P-glycoprotein inhibitor IINon-inhibitor0.6712
Renal organic cation transporterNon-inhibitor0.7488
CYP450 2C9 substrateNon-substrate0.6214
CYP450 2D6 substrateNon-substrate0.7857
CYP450 3A4 substrateNon-substrate0.5331
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorInhibitor0.6007
CYP450 2D6 inhibitorNon-inhibitor0.7981
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.8532
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5965
Ames testNon AMES toxic0.5307
CarcinogenicityNon-carcinogens0.7276
BiodegradationNot ready biodegradable0.9838
Rat acute toxicity2.5531 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9828
hERG inhibition (predictor II)Non-inhibitor0.6783
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-MSsplash10-00or-5094000000-d4e98ba348ec83e86e7f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0009000000-f23ffee049995dc2814f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-fa1d8028553afe1c2798
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-84fae3acd16c522b3d76
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2009000000-d8c159082d918ba3a1c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0920000000-855441ccb608b9dd1a43
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00bc-9040000000-c8cb40edfee5c26f9ced
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]-173.01216
predicted
DeepCCS 1.0 (2019)
[M+H]+175.37018
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.97678
predicted
DeepCCS 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52