Identification
NameNovo Nordisk a/S Compound
Accession NumberDB02662  (EXPT00329)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 335.0521
Monoisotopic: 334.929065727
Chemical FormulaC9H6INO5
InChI KeySHSWHSQPJKMCPN-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Tyrosine-protein phosphatase non-receptor type 1ProteinunknownNot AvailableHumanP18031 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentAcylaminobenzoic acid and derivatives
Alternative Parents3-halobenzoic acids / Alpha amino acids and derivatives / Halobenzoic acids / Anilides / Benzoic acids / N-arylamides / Benzoyl derivatives / Iodobenzenes / Dicarboxylic acids and derivatives / Aryl iodides
SubstituentsAcylaminobenzoic acid or derivatives / Alpha-amino acid or derivatives / Halobenzoic acid / 3-halobenzoic acid / Halobenzoic acid or derivatives / 3-halobenzoic acid or derivatives / Benzoic acid / Anilide / Benzoyl / N-arylamide
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptorsorganoiodine compound (CHEBI:40326 )

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 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:40