Identification
NameN-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
Accession NumberDB08235
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 284.376
Monoisotopic: 284.098333834
Chemical FormulaC16H16N2OS
InChI KeyACAKNPKRLPMONU-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Actin-related protein 2/3 complex subunit 1BProteinunknownNot AvailableHumanO15143 details
Actin-related protein 2ProteinunknownNot AvailableHumanP61160 details
Actin-related protein 3ProteinunknownNot AvailableHumanP61158 details
Actin-related protein 2/3 complex subunit 2ProteinunknownNot AvailableHumanO15144 details
Actin-related protein 2/3 complex subunit 3ProteinunknownNot AvailableHumanO15145 details
Actin-related protein 2/3 complex subunit 4ProteinunknownNot AvailableHumanP59998 details
Actin-related protein 2/3 complex subunit 5ProteinunknownNot AvailableHumanO15511 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassIndoles and derivatives
Direct Parent3-alkylindoles
Alternative ParentsThiophene carboxamides / 2-heteroaryl carboxamides / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
Substituents3-alkylindole / 2-heteroaryl carboxamide / Thiophene carboxamide / Thiophene carboxylic acid or derivatives / Substituted pyrrole / Benzenoid / Pyrrole / Thiophene / Heteroaromatic compound / Carboxamide group
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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 branched actin networks.
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 formation of branched actin networks. Seems to contact the pointed end of the daughter actin filament.
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 formation of branched actin networks. Seems to contact the pointed end of the daughter actin filament. Plays a role in ciliogenesis.
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 formation of branched actin networks. Seems to contact the mother actin filament.
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 branched actin networks.
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 formation of branched actin networks. Seems to contact the mother actin filament.
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 branched actin networks.
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 June 11, 2017 21:15