2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide

Identification

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Name
2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide
Accession Number
DB08659
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 330.362
Monoisotopic: 330.078661024
Chemical Formula
C15H14N4O3S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
14611919
PubChem Substance
99445130
ChemSpider
22378379
BindingDB
25904
ChEMBL
CHEMBL262628
HET
TUO
PDB Entries
3b4f

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0487 mg/mLALOGPS
logP1.48ALOGPS
logP0.8ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.09ChemAxon
pKa (Strongest Basic)2.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area131.07 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity87.88 m3·mol-1ChemAxon
Polarizability33.21 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8086
Caco-2 permeable-0.5874
P-glycoprotein substrateNon-substrate0.7779
P-glycoprotein inhibitor INon-inhibitor0.9105
P-glycoprotein inhibitor IINon-inhibitor0.9416
Renal organic cation transporterNon-inhibitor0.9034
CYP450 2C9 substrateNon-substrate0.7153
CYP450 2D6 substrateNon-substrate0.7997
CYP450 3A4 substrateNon-substrate0.6634
CYP450 1A2 substrateNon-inhibitor0.6651
CYP450 2C9 inhibitorNon-inhibitor0.8188
CYP450 2D6 inhibitorNon-inhibitor0.8759
CYP450 2C19 inhibitorNon-inhibitor0.802
CYP450 3A4 inhibitorNon-inhibitor0.8194
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6501
Ames testNon AMES toxic0.6043
CarcinogenicityNon-carcinogens0.6986
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2697 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9966
hERG inhibition (predictor II)Non-inhibitor0.8303
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Indolecarboxamide derivative / 3-phenylpyrrole / Indole / Pyrrole-2-carboxamide / Pyrrole-2-carboxylic acid or derivatives / Monocyclic benzene moiety / Substituted pyrrole / Organosulfonic acid amide / Benzenoid / Sulfonyl
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. Carbonic anhydrase 2
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
  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]

Drug created on September 15, 2010 15:33 / Updated on November 02, 2019 02:27