Identification
- Generic Name
- 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide
- DrugBank Accession Number
- DB08659
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide (DB08659)
- Weight
- Average: 330.362
Monoisotopic: 330.078661024 - Chemical Formula
- C15H14N4O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarbonic anhydrase 2 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.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 indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolecarboxylic acids and derivatives
- Direct Parent
- Indolecarboxamides and derivatives
- Alternative Parents
- Phenylpyrroles / Indoles / Pyrrole carboxamides / Organosulfonamides / Benzene and substituted derivatives / Heteroaromatic compounds / Aminosulfonyl compounds / Carboxylic acid hydrazides / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 3-phenylpyrrole / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid hydrazide / Heteroaromatic compound / Hydrocarbon derivative / Indole show 17 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
- PPDLAUCFAOODER-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)
- IUPAC Name
- 2-(hydrazinecarbonyl)-3-phenyl-1H-indole-5-sulfonamide
- SMILES
- NNC(=O)C1=C(C2=C(N1)C=CC(=C2)S(N)(=O)=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 3b4f
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 0.0487 mg/mL ALOGPS logP 1.48 ALOGPS logP 0.8 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 10.11 Chemaxon pKa (Strongest Basic) 2.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 131.07 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 87.88 m3·mol-1 Chemaxon Polarizability 33.21 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 + 1.0 Blood Brain Barrier + 0.8086 Caco-2 permeable - 0.5874 P-glycoprotein substrate Non-substrate 0.7779 P-glycoprotein inhibitor I Non-inhibitor 0.9105 P-glycoprotein inhibitor II Non-inhibitor 0.9416 Renal organic cation transporter Non-inhibitor 0.9034 CYP450 2C9 substrate Non-substrate 0.7153 CYP450 2D6 substrate Non-substrate 0.7997 CYP450 3A4 substrate Non-substrate 0.6634 CYP450 1A2 substrate Non-inhibitor 0.6651 CYP450 2C9 inhibitor Non-inhibitor 0.8188 CYP450 2D6 inhibitor Non-inhibitor 0.8759 CYP450 2C19 inhibitor Non-inhibitor 0.802 CYP450 3A4 inhibitor Non-inhibitor 0.8194 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6501 Ames test Non AMES toxic 0.6043 Carcinogenicity Non-carcinogens 0.6986 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2697 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9966 hERG inhibition (predictor II) Non-inhibitor 0.8303
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 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 21:33 / Updated at June 12, 2020 16:52