Identification
- Generic Name
- 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid
- DrugBank Accession Number
- DB08449
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid (DB08449)
- Weight
- Average: 377.34
Monoisotopic: 377.044581884 - Chemical Formula
- C17H10F3N3O2S
- 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 UAldose reductase 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Pyrrolopyridines / Benzothiazoles / Substituted pyrroles / Pyridines and derivatives / Aryl fluorides / Benzenoids / Thiazoles / Heteroaromatic compounds / Azacyclic compounds / Monocarboxylic acids and derivatives show 7 more
- Substituents
- 1,3-benzothiazole / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxylic acid show 17 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
- IEVFQDJUDLCOQY-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)
- IUPAC Name
- 2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid
- SMILES
- OC(=O)CN1C=C(CC2=NC3=C(S2)C(F)=CC(F)=C3F)C2=CC=CN=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10150441
- PubChem Substance
- 99444920
- ChemSpider
- 8325949
- BindingDB
- 50343933
- ChEMBL
- CHEMBL1235556
- ZINC
- ZINC000034322977
- PDBe Ligand
- Q74
- PDB Entries
- 3g5e
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 0.0173 mg/mL ALOGPS logP 3.47 ALOGPS logP 2.91 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 3.66 Chemaxon pKa (Strongest Basic) 4.37 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 68.01 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 86.8 m3·mol-1 Chemaxon Polarizability 33.52 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9645 Blood Brain Barrier + 0.9374 Caco-2 permeable + 0.5181 P-glycoprotein substrate Non-substrate 0.6037 P-glycoprotein inhibitor I Non-inhibitor 0.7161 P-glycoprotein inhibitor II Non-inhibitor 0.7267 Renal organic cation transporter Non-inhibitor 0.6791 CYP450 2C9 substrate Non-substrate 0.7944 CYP450 2D6 substrate Non-substrate 0.7998 CYP450 3A4 substrate Non-substrate 0.6292 CYP450 1A2 substrate Non-inhibitor 0.6571 CYP450 2C9 inhibitor Non-inhibitor 0.5884 CYP450 2D6 inhibitor Non-inhibitor 0.8732 CYP450 2C19 inhibitor Non-inhibitor 0.6365 CYP450 3A4 inhibitor Non-inhibitor 0.8676 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7336 Ames test Non AMES toxic 0.7743 Carcinogenicity Non-carcinogens 0.9094 Biodegradation Not ready biodegradable 0.9938 Rat acute toxicity 2.4440 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9734 hERG inhibition (predictor II) Non-inhibitor 0.7471
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
- Glyceraldehyde oxidoreductase activity
- Specific Function
- Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
- Gene Name
- AKR1B1
- Uniprot ID
- P15121
- Uniprot Name
- Aldose reductase
- Molecular Weight
- 35853.125 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 at September 15, 2010 21:31 / Updated at June 12, 2020 16:52