N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide

Identification

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Name
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
Accession Number
DB07217
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: 300.351
Monoisotopic: 300.073261943
Chemical Formula
C16H13FN2OS
InChI Key
YVYPYORTKAIUGJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)
IUPAC Name
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide
SMILES
FC1=CC=CC=C1C(=O)NC1=C(C#N)C2=C(CCCC2)S1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 10Not 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
766948
PubChem Substance
99443688
ChemSpider
670663
BindingDB
50411413
ChEBI
40300
ChEMBL
CHEMBL234838
HET
738
PDB Entries
2o2u

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 Solubility0.00309 mg/mLALOGPS
logP3.85ALOGPS
logP4.6ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)7.76ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.89 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.22 m3·mol-1ChemAxon
Polarizability30.86 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9291
Blood Brain Barrier+0.9797
Caco-2 permeable-0.5567
P-glycoprotein substrateNon-substrate0.7652
P-glycoprotein inhibitor IInhibitor0.6621
P-glycoprotein inhibitor IIInhibitor0.8016
Renal organic cation transporterNon-inhibitor0.7647
CYP450 2C9 substrateNon-substrate0.7079
CYP450 2D6 substrateNon-substrate0.8447
CYP450 3A4 substrateNon-substrate0.5184
CYP450 1A2 substrateInhibitor0.9435
CYP450 2C9 inhibitorInhibitor0.597
CYP450 2D6 inhibitorNon-inhibitor0.8187
CYP450 2C19 inhibitorInhibitor0.7528
CYP450 3A4 inhibitorNon-inhibitor0.5908
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9403
Ames testAMES toxic0.5366
CarcinogenicityNon-carcinogens0.8362
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6605 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9857
hERG inhibition (predictor II)Non-inhibitor0.5612
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 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
2-halobenzoic acids and derivatives
Alternative Parents
Benzamides / Benzoyl derivatives / Fluorobenzenes / Aryl fluorides / Vinylogous halides / Thiophenes / Heteroaromatic compounds / Secondary carboxylic acid amides / Nitriles / Organopnictogen compounds
show 4 more
Substituents
2-halobenzoic acid or derivatives / Benzamide / Benzoyl / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Heteroaromatic compound / Vinylogous halide / Thiophene
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Map kinase kinase activity
Specific Function
Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
Gene Name
MAPK10
Uniprot ID
P53779
Uniprot Name
Mitogen-activated protein kinase 10
Molecular Weight
52585.015 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 15:19 / Updated on December 02, 2019 07:37