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Identification
Name2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide
Accession NumberDB07046
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 498.648
Monoisotopic: 497.965484483
Chemical FormulaC16H14ClF2IN2O4
InChI KeyInChIKey=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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzamides
Direct parentBenzamides
Alternative parentsBenzoyl Derivatives; Iodobenzenes; Chlorobenzenes; Fluorobenzenes; Trioses; Aryl Iodides; Aryl Fluorides; Aryl Chlorides; 1,2-Diols; Secondary Alcohols; Enolates; Primary Alcohols; Carboxylic Acid Amides; Polyamines; Secondary Amines; Organochlorides; Organofluorides; Organoiodides
Substituentsbenzoyl; fluorobenzene; iodobenzene; chlorobenzene; aryl chloride; aryl halide; saccharide; monosaccharide; aryl fluoride; aryl iodide; triose monosaccharide; carboxamide group; 1,2-diol; secondary alcohol; enolate; carboxylic acid derivative; primary alcohol; secondary amine; polyamine; organoiodide; organochloride; organofluoride; organohalogen; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.6776
Blood Brain Barrier + 0.8556
Caco-2 permeable - 0.585
P-glycoprotein substrate Non-substrate 0.6557
P-glycoprotein inhibitor I Non-inhibitor 0.5263
P-glycoprotein inhibitor II Non-inhibitor 0.923
Renal organic cation transporter Non-inhibitor 0.904
CYP450 2C9 substrate Non-substrate 0.7818
CYP450 2D6 substrate Non-substrate 0.8185
CYP450 3A4 substrate Non-substrate 0.5144
CYP450 1A2 substrate Non-inhibitor 0.5626
CYP450 2C9 substrate Non-inhibitor 0.6489
CYP450 2D6 substrate Non-inhibitor 0.8127
CYP450 2C19 substrate Non-inhibitor 0.5626
CYP450 3A4 substrate Inhibitor 0.6847
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7305
Ames test Non AMES toxic 0.5582
Carcinogenicity Non-carcinogens 0.6429
Biodegradation Not ready biodegradable 0.9956
Rat acute toxicity 2.4262 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9855
hERG inhibition (predictor II) Non-inhibitor 0.5951
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.03e-02 g/lALOGPS
logP3.21ALOGPS
logP4.44ChemAxon
logS-4.7ALOGPS
pKa (strongest acidic)11.97ChemAxon
pKa (strongest basic)-3ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count4ChemAxon
polar surface area90.82ChemAxon
rotatable bond count7ChemAxon
refractivity100.72ChemAxon
polarizability39.63ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound25163987
PubChem Substance99443517
ChemSpider24636720
HET3BM
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Dual specificity mitogen-activated protein kinase kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 Details

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. Pubmed

Comments
Drug created on September 15, 2010 15:18 / Updated on September 16, 2013 18:05