N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE

Identification

Generic Name
N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE
DrugBank Accession Number
DB06857
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 429.64
Monoisotopic: 428.974097802
Chemical Formula
C15H13ClIN3O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Salicylamides / 3-halobenzoic acids and derivatives / m-Toluamides / Benzamides / Para cresols / Benzoyl derivatives / O-iodophenols / Iodobenzenes / Chlorobenzenes / Aryl chlorides
show 11 more
Substituents
2-halophenol / 2-iodophenol / 3-halobenzoic acid or derivatives / Amidine / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Aryl iodide / Benzamide / Benzanilide
show 29 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QKGFTDAISIBIBV-UHFFFAOYSA-N
InChI
InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)
IUPAC Name
N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide
SMILES
CC1=CC(I)=C(O)C(=C1)C(=O)NC1=CC(Cl)=C(C=C1)C(N)=N

References

General References
Not Available
PubChem Compound
4300
PubChem Substance
99443328
ChemSpider
4149
BindingDB
14159
ChEMBL
CHEMBL62897
ZINC
ZINC000003591047
PDBe Ligand
136
PDB Entries
1gjd

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 Solubility0.0063 mg/mLALOGPS
logP3.05ALOGPS
logP3.49Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)7.21Chemaxon
pKa (Strongest Basic)10.27Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area99.2 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity108.45 m3·mol-1Chemaxon
Polarizability34.83 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8555
Blood Brain Barrier+0.9275
Caco-2 permeable-0.5231
P-glycoprotein substrateNon-substrate0.7008
P-glycoprotein inhibitor INon-inhibitor0.9259
P-glycoprotein inhibitor IINon-inhibitor0.9651
Renal organic cation transporterNon-inhibitor0.8386
CYP450 2C9 substrateNon-substrate0.5362
CYP450 2D6 substrateNon-substrate0.7979
CYP450 3A4 substrateNon-substrate0.5731
CYP450 1A2 substrateInhibitor0.759
CYP450 2C9 inhibitorNon-inhibitor0.6231
CYP450 2D6 inhibitorNon-inhibitor0.7642
CYP450 2C19 inhibitorNon-inhibitor0.6992
CYP450 3A4 inhibitorNon-inhibitor0.703
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5419
Ames testNon AMES toxic0.5249
CarcinogenicityNon-carcinogens0.6349
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.8529 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9839
hERG inhibition (predictor II)Non-inhibitor0.8558
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-MSsplash10-03di-1192100000-398d8ec8284cf99aa4f6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090800000-5bbdcd2b894f2e6ee528
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0300900000-f0510070d39d8f67ac78
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0231900000-9cddd60b74e0aac87062
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-1901400000-b9ca6250a77112d531ca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0694000000-1990d8503061b73e1a96
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f96-4900000000-eecc0a84a24d156814aa
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]-185.16139
predicted
DeepCCS 1.0 (2019)
[M+H]+187.5194
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.4871
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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. 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 September 15, 2010 21:17 / Updated at June 12, 2020 16:52