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Identification
Name1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE
Accession NumberDB08791
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: 346.318
Monoisotopic: 346.03719014
Chemical FormulaC14H10N4O5S
InChI KeyInChIKey=USLOIFPDNUDIEG-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)
IUPAC Name
1-(2-nitrobenzenesulfonyl)-1H-pyrrolo[3,2-b]pyridine-6-carboxamide
SMILES
NC(=O)C1=CN=C2C=CN(C2=C1)S(=O)(=O)C1=CC=CC=C1[N+]([O-])=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Pyrrolopyridine
  • Pyridine carboxylic acid or derivatives
  • Pyridinecarboxamide
  • Nitrobenzene
  • Substituted pyrrole
  • Pyridine
  • Heteroaromatic compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Pyrrole
  • Organic nitro compound
  • Primary carboxylic acid amide
  • Organic nitrite
  • C-nitro compound
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic zwitterion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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+0.9911
Blood Brain Barrier+0.7559
Caco-2 permeable-0.5522
P-glycoprotein substrateNon-substrate0.8217
P-glycoprotein inhibitor INon-inhibitor0.901
P-glycoprotein inhibitor IINon-inhibitor0.5358
Renal organic cation transporterNon-inhibitor0.8632
CYP450 2C9 substrateNon-substrate0.7344
CYP450 2D6 substrateNon-substrate0.814
CYP450 3A4 substrateNon-substrate0.5842
CYP450 1A2 substrateNon-inhibitor0.8153
CYP450 2C9 inhibitorInhibitor0.5179
CYP450 2D6 inhibitorNon-inhibitor0.7884
CYP450 2C19 inhibitorNon-inhibitor0.54
CYP450 3A4 inhibitorInhibitor0.5944
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.619
Ames testNon AMES toxic0.6296
CarcinogenicityNon-carcinogens0.7853
BiodegradationNot ready biodegradable0.9593
Rat acute toxicity2.4693 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.98
hERG inhibition (predictor II)Non-inhibitor0.879
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 Solubility0.103 mg/mLALOGPS
logP0.88ALOGPS
logP0.96ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)13.78ChemAxon
pKa (Strongest Basic)2.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area140.87 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity84.04 m3·mol-1ChemAxon
Polarizability30.86 Å3ChemAxon
Number of Rings3ChemAxon
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 EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein tyrosine kinase activity
Specific Function:
Receptor tyrosine kinase that transduces signals from the extracellular matrix into the cytoplasm by binding to hepatocyte growth factor/HGF ligand. Regulates many physiological processes including proliferation, scattering, morphogenesis and survival. Ligand binding at the cell surface induces autophosphorylation of MET on its intracellular domain that provides docking sites for downstream sig...
Gene Name:
MET
Uniprot ID:
P08581
Molecular Weight:
155540.035 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. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:34 / Updated on September 16, 2013 18:11