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Identification
NameNovo Nordisk a/S Compound
Accession NumberDB02662  (EXPT00329)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 335.0521
Monoisotopic: 334.929065727
Chemical FormulaC9H6INO5
InChI KeyInChIKey=SHSWHSQPJKMCPN-UHFFFAOYSA-N
InChI
InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
IUPAC Name
2-(carboxyformamido)-5-iodobenzoic acid
SMILES
OC(=O)C(=O)NC1=C(C=C(I)C=C1)C(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzoic acids
Alternative Parents
Substituents
  • N-arylamide
  • Halobenzoic acid
  • 3-halobenzoic acid
  • 3-halobenzoic acid or derivatives
  • Aminobenzoic acid
  • Alpha-amino acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Iodobenzene
  • Halobenzene
  • Dicarboxylic acid or derivatives
  • Aryl iodide
  • Aryl halide
  • Vinylogous amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption-0.9226
Blood Brain Barrier+0.7687
Caco-2 permeable-0.5516
P-glycoprotein substrateNon-substrate0.8353
P-glycoprotein inhibitor INon-inhibitor0.9491
P-glycoprotein inhibitor IINon-inhibitor0.98
Renal organic cation transporterNon-inhibitor0.9798
CYP450 2C9 substrateNon-substrate0.7879
CYP450 2D6 substrateNon-substrate0.8855
CYP450 3A4 substrateNon-substrate0.7021
CYP450 1A2 substrateNon-inhibitor0.8038
CYP450 2C9 inhibitorNon-inhibitor0.9105
CYP450 2D6 inhibitorNon-inhibitor0.9284
CYP450 2C19 inhibitorNon-inhibitor0.8409
CYP450 3A4 inhibitorNon-inhibitor0.9862
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9763
Ames testNon AMES toxic0.8612
CarcinogenicityNon-carcinogens0.8345
BiodegradationNot ready biodegradable0.9264
Rat acute toxicity1.9327 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9958
hERG inhibition (predictor II)Non-inhibitor0.9515
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.166 mg/mLALOGPS
logP1.58ALOGPS
logP2.41ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.33 m3·mol-1ChemAxon
Polarizability24.26 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EIF2AK3/PERK. May play an important role in CKII- and p60c-src-induced signal transduction cascades. May regulate the EFNA5-EPHA3 signaling pathway which modulates cell reorganization and cell-cell repu...
Gene Name:
PTPN1
Uniprot ID:
P18031
Molecular Weight:
49966.44 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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
  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. [PubMed:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18