N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide

Identification

Name
N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
Accession Number
DB08235
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: 284.376
Monoisotopic: 284.098333834
Chemical Formula
C16H16N2OS
InChI Key
ACAKNPKRLPMONU-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)
IUPAC Name
N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
SMILES
CC1=C(CCNC(=O)C2=CC=CS2)C2=CC=CC=C2N1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UActin-related protein 2/3 complex subunit 1BNot AvailableHuman
UActin-related protein 2Not AvailableHuman
UActin-related protein 3Not AvailableHuman
UActin-related protein 2/3 complex subunit 2Not AvailableHuman
UActin-related protein 2/3 complex subunit 3Not AvailableHuman
UActin-related protein 2/3 complex subunit 4Not AvailableHuman
UActin-related protein 2/3 complex subunit 5Not AvailableHuman
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
588963
PubChem Substance
99444706
ChemSpider
511974
HET
N23
PDB Entries
3dxk

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 Solubility0.00483 mg/mLALOGPS
logP3.66ALOGPS
logP3.27ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)14.15ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.89 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity82.53 m3·mol-1ChemAxon
Polarizability31.49 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9972
Blood Brain Barrier+0.9789
Caco-2 permeable-0.5141
P-glycoprotein substrateSubstrate0.6064
P-glycoprotein inhibitor INon-inhibitor0.8905
P-glycoprotein inhibitor IINon-inhibitor0.8353
Renal organic cation transporterNon-inhibitor0.6418
CYP450 2C9 substrateNon-substrate0.7204
CYP450 2D6 substrateNon-substrate0.7619
CYP450 3A4 substrateNon-substrate0.5354
CYP450 1A2 substrateInhibitor0.9552
CYP450 2C9 inhibitorNon-inhibitor0.7327
CYP450 2D6 inhibitorNon-inhibitor0.8914
CYP450 2C19 inhibitorInhibitor0.8231
CYP450 3A4 inhibitorInhibitor0.5967
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8109
Ames testNon AMES toxic0.8793
CarcinogenicityNon-carcinogens0.941
BiodegradationNot ready biodegradable0.9663
Rat acute toxicity2.1749 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9913
hERG inhibition (predictor II)Non-inhibitor0.6138
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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indoles
Direct Parent
3-alkylindoles
Alternative Parents
Thiophene carboxamides / 2-heteroaryl carboxamides / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 2 more
Substituents
3-alkylindole / 2-heteroaryl carboxamide / Thiophene carboxamide / Thiophene carboxylic acid or derivatives / Substituted pyrrole / Benzenoid / Pyrrole / Thiophene / Heteroaromatic compound / Carboxamide group
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Structural constituent of cytoskeleton
Specific Function
Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of bran...
Gene Name
ARPC1B
Uniprot ID
O15143
Uniprot Name
Actin-related protein 2/3 complex subunit 1B
Molecular Weight
40949.415 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Structural constituent of cytoskeleton
Specific Function
Functions as ATP-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the forma...
Gene Name
ACTR2
Uniprot ID
P61160
Uniprot Name
Actin-related protein 2
Molecular Weight
44760.475 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Structural constituent of cytoskeleton
Specific Function
Functions as ATP-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the forma...
Gene Name
ACTR3
Uniprot ID
P61158
Uniprot Name
Actin-related protein 3
Molecular Weight
47370.805 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Structural constituent of cytoskeleton
Specific Function
Functions as actin-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the for...
Gene Name
ARPC2
Uniprot ID
O15144
Uniprot Name
Actin-related protein 2/3 complex subunit 2
Molecular Weight
34332.745 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Structural constituent of cytoskeleton
Specific Function
Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of bran...
Gene Name
ARPC3
Uniprot ID
O15145
Uniprot Name
Actin-related protein 2/3 complex subunit 3
Molecular Weight
20546.505 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Structural constituent of cytoskeleton
Specific Function
Functions as actin-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the for...
Gene Name
ARPC4
Uniprot ID
P59998
Uniprot Name
Actin-related protein 2/3 complex subunit 4
Molecular Weight
19666.845 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Structural constituent of cytoskeleton
Specific Function
Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of bran...
Gene Name
ARPC5
Uniprot ID
O15511
Uniprot Name
Actin-related protein 2/3 complex subunit 5
Molecular Weight
16320.29 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 15:30 / Updated on December 01, 2017 16:02