NAV

2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide

Identification

Generic Name
2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide
DrugBank Accession Number
DB07046
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 498.648
Monoisotopic: 497.965484483
Chemical Formula
C16H14ClF2IN2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDual specificity mitogen-activated protein kinase kinase 1Not 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 aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Aminobenzoic acids and derivatives
Alternative Parents
3-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Aniline and substituted anilines / Benzoyl derivatives / Iodobenzenes / Fluorobenzenes / Chlorobenzenes / Aryl chlorides / Aryl fluorides / Aryl iodides
show 12 more
Substituents
1,2-diol / 3-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Alcohol / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl chloride
show 25 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
FCADPEDUULETPK-SECBINFHSA-N
InChI
InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
IUPAC Name
2-[(2-chloro-4-iodophenyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
SMILES
[H][C@@](O)(CO)CONC(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1Cl

References

General References
Not Available
PubChem Compound
25163987
PubChem Substance
99443517
ChemSpider
24636720
ChEMBL
CHEMBL573819
ZINC
ZINC000034251101
PDBe Ligand
3BM
PDB Entries
3eqc

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 Solubility0.0103 mg/mLALOGPS
logP3.21ALOGPS
logP4.44Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.98Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area90.82 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity100.72 m3·mol-1Chemaxon
Polarizability39.63 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6776
Blood Brain Barrier+0.8556
Caco-2 permeable-0.585
P-glycoprotein substrateNon-substrate0.6557
P-glycoprotein inhibitor INon-inhibitor0.5263
P-glycoprotein inhibitor IINon-inhibitor0.923
Renal organic cation transporterNon-inhibitor0.904
CYP450 2C9 substrateNon-substrate0.7818
CYP450 2D6 substrateNon-substrate0.8185
CYP450 3A4 substrateNon-substrate0.5144
CYP450 1A2 substrateNon-inhibitor0.5626
CYP450 2C9 inhibitorNon-inhibitor0.6489
CYP450 2D6 inhibitorNon-inhibitor0.8127
CYP450 2C19 inhibitorNon-inhibitor0.5626
CYP450 3A4 inhibitorInhibitor0.6847
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7305
Ames testNon AMES toxic0.5582
CarcinogenicityNon-carcinogens0.6429
BiodegradationNot ready biodegradable0.9956
Rat acute toxicity2.4262 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9855
hERG inhibition (predictor II)Non-inhibitor0.5951
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0001900000-b5383ebe8a2ee19ae7a2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-b9732579e03ec3b92c00
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-0009500000-4a922bbcbba68219f2ce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0h4n-2204900000-cce58552f6a674f89092
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1900000000-923f9b34432b9c017889
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-2908400000-72e3f2b93f4f4bbc96c1
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]-186.03955
predicted
DeepCCS 1.0 (2019)
[M+H]+188.39755
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.50775
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dual specificity mitogen-activated protein kinase kinase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor signaling protein tyrosine phosphatase activity
Specific Function
Dual specificity protein kinase which acts as an essential component of the MAP kinase signal transduction pathway. Binding of extracellular ligands such as growth factors, cytokines and hormones t...
Gene Name
MAP2K1
Uniprot ID
Q02750
Uniprot Name
Dual specificity mitogen-activated protein kinase kinase 1
Molecular Weight
43438.65 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 21:18 / Updated at June 12, 2020 16:52