3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One

Identification

Name
3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One
Accession Number
DB03372  (EXPT02171)
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: 260.355
Monoisotopic: 260.098333834
Chemical Formula
C14H16N2OS
InChI Key
UGWLHSPOMCORRH-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UInterleukin-2Not 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
447329
PubChem Substance
46508268
ChemSpider
394459
HET
MHC
PDB Entries
1nbp

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 Solubility0.014 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
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 beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Pyridoindoles
Direct Parent
Beta carbolines
Alternative Parents
3-alkylindoles / Benzenoids / Tertiary carboxylic acid amides / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Beta-carboline / 3-alkylindole / Indole / Benzenoid / Pyrrole / Tertiary carboxylic acid amide / Heteroaromatic compound / Carboxamide group / Alkylthiol / Carboxylic acid derivative
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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 stimu...
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 December 01, 2017 15:12