3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One
Identification
- Generic Name
- 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One
- DrugBank Accession Number
- DB03372
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One (DB03372)
- Weight
- Average: 260.355
Monoisotopic: 260.098333834 - Chemical Formula
- C14H16N2OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UInterleukin-2 Not Available Humans - 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- 3-alkylindole / Alkylthiol / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Beta-carboline / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447329
- PubChem Substance
- 46508268
- ChemSpider
- 394459
- ZINC
- ZINC000005889667
- PDBe Ligand
- MHC
- PDB Entries
- 1nbp
Clinical Trials
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
Property Value Source Water Solubility 0.014 mg/mL ALOGPS logP 2.56 ALOGPS logP 1.87 ChemAxon logS -4.3 ALOGPS pKa (Strongest Acidic) 10.12 ChemAxon pKa (Strongest Basic) -1.2 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 36.1 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 75.58 m3·mol-1 ChemAxon Polarizability 29.01 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9935 Blood Brain Barrier + 0.9387 Caco-2 permeable - 0.5664 P-glycoprotein substrate Substrate 0.7367 P-glycoprotein inhibitor I Inhibitor 0.8148 P-glycoprotein inhibitor II Non-inhibitor 0.7465 Renal organic cation transporter Inhibitor 0.6193 CYP450 2C9 substrate Non-substrate 0.8661 CYP450 2D6 substrate Substrate 0.6314 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Inhibitor 0.5841 CYP450 2C9 inhibitor Non-inhibitor 0.928 CYP450 2D6 inhibitor Inhibitor 0.9449 CYP450 2C19 inhibitor Inhibitor 0.5508 CYP450 3A4 inhibitor Inhibitor 0.5651 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8823 Ames test Non AMES toxic 0.8076 Carcinogenicity Non-carcinogens 0.9272 Biodegradation Not ready biodegradable 0.9958 Rat acute toxicity 2.2805 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8539 hERG inhibition (predictor II) Inhibitor 0.8411
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- 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. [Article]
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52