Identification
Name3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One
Accession NumberDB03372  (EXPT02171)
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: 260.355
Monoisotopic: 260.098333834
Chemical FormulaC14H16N2OS
InChI KeyUGWLHSPOMCORRH-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2
IUPAC Name
1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-sulfanylpropan-1-one
SMILES
SCCC(=O)N1CCC2=C(C1)NC1=C2C=CC=C1
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 Solubility0.014 mg/mLALOGPS
logP2.56ALOGPS
logP1.87ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)10.12ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area36.1 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.58 m3·mol-1ChemAxon
Polarizability29.01 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9935
Blood Brain Barrier+0.9387
Caco-2 permeable-0.5664
P-glycoprotein substrateSubstrate0.7367
P-glycoprotein inhibitor IInhibitor0.8148
P-glycoprotein inhibitor IINon-inhibitor0.7465
Renal organic cation transporterInhibitor0.6193
CYP450 2C9 substrateNon-substrate0.8661
CYP450 2D6 substrateSubstrate0.6314
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.5841
CYP450 2C9 inhibitorNon-inhibitor0.928
CYP450 2D6 inhibitorInhibitor0.9449
CYP450 2C19 inhibitorInhibitor0.5508
CYP450 3A4 inhibitorInhibitor0.5651
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8823
Ames testNon AMES toxic0.8076
CarcinogenicityNon-carcinogens0.9272
BiodegradationNot ready biodegradable0.9958
Rat acute toxicity2.2805 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8539
hERG inhibition (predictor II)Inhibitor0.8411
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 beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassIndoles and derivatives
Direct ParentBeta carbolines
Alternative Parents3-alkylindoles / Benzenoids / Tertiary carboxylic acid amides / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
SubstituentsBeta-carboline / 3-alkylindole / Indole / Benzenoid / Pyrrole / Tertiary carboxylic acid amide / Heteroaromatic compound / Carboxamide group / Alkylthiol / Carboxylic acid derivative
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