Identification
Name(1H-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid
Accession NumberDB03455  (EXPT02219)
TypeSmall Molecule
GroupsExperimental
Description

(1H-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid is a solid. This compound belongs to the indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. (1H-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid is known to target interleukin-2.

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: 266.316
Monoisotopic: 266.072513014
Chemical FormulaC12H14N2O3S
InChI KeyFJAWIBGKKKXXAL-LLVKDONJSA-N
InChI
InChI=1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1
IUPAC Name
(2R)-2-(1H-indol-3-yl)-2-[(2-sulfanylethoxy)amino]acetic acid
SMILES
[H][C@](NOCCS)(C(O)=O)C1=CNC2=C1C=CC=C2
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Interleukin-2ProteinunknownNot AvailableHumanP60568 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 Entries
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 Solubility0.106 mg/mLALOGPS
logP1.27ALOGPS
logP1.42ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.38ChemAxon
pKa (Strongest Basic)2.65ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area74.35 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity80.66 m3·mol-1ChemAxon
Polarizability27.27 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9923
Blood Brain Barrier+0.8273
Caco-2 permeable-0.6411
P-glycoprotein substrateNon-substrate0.6219
P-glycoprotein inhibitor INon-inhibitor0.9422
P-glycoprotein inhibitor IINon-inhibitor0.9935
Renal organic cation transporterNon-inhibitor0.8536
CYP450 2C9 substrateNon-substrate0.8554
CYP450 2D6 substrateNon-substrate0.7844
CYP450 3A4 substrateNon-substrate0.724
CYP450 1A2 substrateNon-inhibitor0.5429
CYP450 2C9 inhibitorNon-inhibitor0.7117
CYP450 2D6 inhibitorNon-inhibitor0.8421
CYP450 2C19 inhibitorNon-inhibitor0.7303
CYP450 3A4 inhibitorNon-inhibitor0.6723
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.718
Ames testNon AMES toxic0.5222
CarcinogenicityNon-carcinogens0.8846
BiodegradationNot ready biodegradable0.9351
Rat acute toxicity2.2816 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9489
hERG inhibition (predictor II)Non-inhibitor0.7608
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 indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassIndoles and derivatives
Direct ParentIndole-3-acetic acid derivatives
Alternative ParentsAlpha amino acids and derivatives / 3-alkylindoles / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / N-organohydroxylamines / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Alkylthiols
SubstituentsIndole-3-acetic acid derivative / Alpha-amino acid or derivatives / 3-alkylindole / Indole / Substituted pyrrole / Benzenoid / Pyrrole / Heteroaromatic compound / Alkylthiol / Monocarboxylic acid or derivatives
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Kinase activator activity
Specific Function:
Produced by T-cells in response to antigenic or mitogenic stimulation, this protein is required for T-cell proliferation and other activities crucial to regulation of the immune response. Can stimulate B-cells, monocytes, lymphokine-activated killer cells, natural killer cells, and glioma cells.
Gene Name:
IL2
Uniprot ID:
P60568
Uniprot Name:
Interleukin-2
Molecular Weight:
17627.52 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 June 13, 2005 07:24 / Updated on June 11, 2017 20:47