N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide

Identification

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Name
N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide
Accession Number
DB02917  (EXPT02343)
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: 389.449
Monoisotopic: 389.050397363
Chemical Formula
C17H15N3O4S2
InChI Key
LFGYSFPVLMPUPE-UHFFFAOYSA-N
InChI
InChI=1S/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)
IUPAC Name
N-hydroxy-4-[N-methyl5-(pyridin-2-yl)thiophene-2-sulfonamido]benzamide
SMILES
CN(C1=CC=C(C=C1)C(=O)NO)S(=O)(=O)C1=CC=C(S1)C1=NC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHistone deacetylase 8Not 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
449096
PubChem Substance
46504715
ChemSpider
395719
HET
NHB
PDB Entries
1w22

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 Solubility0.0194 mg/mLALOGPS
logP1.81ALOGPS
logP2.29ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.82ChemAxon
pKa (Strongest Basic)3.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area99.6 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.29 m3·mol-1ChemAxon
Polarizability38.72 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9043
Blood Brain Barrier+0.7414
Caco-2 permeable-0.5707
P-glycoprotein substrateNon-substrate0.7907
P-glycoprotein inhibitor INon-inhibitor0.8812
P-glycoprotein inhibitor IINon-inhibitor0.6759
Renal organic cation transporterNon-inhibitor0.9116
CYP450 2C9 substrateNon-substrate0.548
CYP450 2D6 substrateNon-substrate0.8111
CYP450 3A4 substrateNon-substrate0.6388
CYP450 1A2 substrateNon-inhibitor0.5433
CYP450 2C9 inhibitorInhibitor0.6523
CYP450 2D6 inhibitorNon-inhibitor0.7874
CYP450 2C19 inhibitorInhibitor0.582
CYP450 3A4 inhibitorInhibitor0.7834
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6096
Ames testNon AMES toxic0.7106
CarcinogenicityNon-carcinogens0.7008
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2588 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9982
hERG inhibition (predictor II)Non-inhibitor0.8513
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Sulfanilides
Direct Parent
Sulfanilides
Alternative Parents
Benzoic acids and derivatives / Benzoyl derivatives / 2,5-disubstituted thiophenes / Pyridines and derivatives / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Hydroxamic acids / Azacyclic compounds / Organopnictogen compounds
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Substituents
Sulfanilide / Benzoic acid or derivatives / Benzoyl / 2,5-disubstituted thiophene / Pyridine / Organosulfonic acid amide / Heteroaromatic compound / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Aminosulfonyl compound
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcription factor binding
Specific Function
Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an impo...
Gene Name
HDAC8
Uniprot ID
Q9BY41
Uniprot Name
Histone deacetylase 8
Molecular Weight
41757.29 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 04, 2019 05:41