1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE
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Identification
- Generic Name
- 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE
- DrugBank Accession Number
- DB08791
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 346.318
Monoisotopic: 346.03719014 - Chemical Formula
- C14H10N4O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHepatocyte growth factor receptor Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Pyrrolopyridines / Pyridinecarboxamides / Benzenesulfonyl compounds / Nitrobenzenes / Nitroaromatic compounds / Substituted pyrroles / Sulfonyls / Heteroaromatic compounds / Organosulfonic acids and derivatives / Primary carboxylic acid amides show 9 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / C-nitro compound / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative show 25 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25229537
- PubChem Substance
- 99445262
- ChemSpider
- 24626684
- BindingDB
- 50295745
- ChEMBL
- CHEMBL561660
- ZINC
- ZINC000043075275
- PDBe Ligand
- ZZY
- PDB Entries
- 2wd1
Clinical Trials
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
Property Value Source Water Solubility 0.103 mg/mL ALOGPS logP 0.88 ALOGPS logP 0.96 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 13.71 Chemaxon pKa (Strongest Basic) 1.23 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 138.19 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 83.03 m3·mol-1 Chemaxon Polarizability 30.95 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9911 Blood Brain Barrier + 0.7559 Caco-2 permeable - 0.5522 P-glycoprotein substrate Non-substrate 0.8217 P-glycoprotein inhibitor I Non-inhibitor 0.901 P-glycoprotein inhibitor II Non-inhibitor 0.5358 Renal organic cation transporter Non-inhibitor 0.8632 CYP450 2C9 substrate Non-substrate 0.7344 CYP450 2D6 substrate Non-substrate 0.814 CYP450 3A4 substrate Non-substrate 0.5842 CYP450 1A2 substrate Non-inhibitor 0.8153 CYP450 2C9 inhibitor Inhibitor 0.5179 CYP450 2D6 inhibitor Non-inhibitor 0.7884 CYP450 2C19 inhibitor Non-inhibitor 0.54 CYP450 3A4 inhibitor Inhibitor 0.5944 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.619 Ames test Non AMES toxic 0.6296 Carcinogenicity Non-carcinogens 0.7853 Biodegradation Not ready biodegradable 0.9593 Rat acute toxicity 2.4693 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.98 hERG inhibition (predictor II) Non-inhibitor 0.879
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fft-9533000000-8bd443266e033b179268 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.26381 predictedDeepCCS 1.0 (2019) [M+H]+ 171.65938 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.70155 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHepatocyte growth factor receptor
- Kind
- Protein
- Organism
- Humans
- 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...
- Gene Name
- MET
- Uniprot ID
- P08581
- Uniprot Name
- Hepatocyte growth factor receptor
- Molecular Weight
- 155540.035 Da
References
- 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 21:34 / Updated at June 12, 2020 16:52