N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

Identification

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Name
N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
Accession Number
DB08032
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: 362.509
Monoisotopic: 362.112269338
Chemical Formula
C18H22N2O2S2
InChI Key
NZTHBWHANVWSRX-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)
IUPAC Name
N,N-diethyl-2-(thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES
CCN(CC)C(=O)C1=C(NC(=O)C2=CC=CS2)SC2=C1CCCC2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UKinesin-like protein KIF11Not 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
1190625
PubChem Substance
99444503
ChemSpider
1006268
BindingDB
24152
ChEMBL
CHEMBL228369
HET
K01
PDB Entries
2pg2

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 Solubility0.0496 mg/mLALOGPS
logP3.9ALOGPS
logP5.17ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)7.9ChemAxon
pKa (Strongest Basic)-0.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.41 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity100.54 m3·mol-1ChemAxon
Polarizability39.35 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9352
Blood Brain Barrier+0.9694
Caco-2 permeable-0.5153
P-glycoprotein substrateSubstrate0.5391
P-glycoprotein inhibitor IInhibitor0.5997
P-glycoprotein inhibitor IIInhibitor0.7508
Renal organic cation transporterNon-inhibitor0.7634
CYP450 2C9 substrateNon-substrate0.738
CYP450 2D6 substrateNon-substrate0.7705
CYP450 3A4 substrateNon-substrate0.5395
CYP450 1A2 substrateInhibitor0.5345
CYP450 2C9 inhibitorInhibitor0.5485
CYP450 2D6 inhibitorNon-inhibitor0.8958
CYP450 2C19 inhibitorInhibitor0.5714
CYP450 3A4 inhibitorNon-inhibitor0.6927
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.801
Ames testNon AMES toxic0.6414
CarcinogenicityNon-carcinogens0.8216
BiodegradationNot ready biodegradable0.9612
Rat acute toxicity2.3696 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9486
hERG inhibition (predictor II)Inhibitor0.5167
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 thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thiophenes
Sub Class
Thiophene carboxylic acids and derivatives
Direct Parent
Thiophene carboxamides
Alternative Parents
2-heteroaryl carboxamides / Vinylogous amides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
2-heteroaryl carboxamide / Thiophene carboxamide / Tertiary carboxylic acid amide / Heteroaromatic compound / Vinylogous amide / Carboxamide group / Secondary carboxylic acid amide / Carboxylic acid derivative / Organic nitrogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein kinase binding
Specific Function
Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays.
Gene Name
KIF11
Uniprot ID
P52732
Uniprot Name
Kinesin-like protein KIF11
Molecular Weight
119158.025 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 15:27 / Updated on June 04, 2019 06:51