(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
Star0
Identification
- Generic Name
- (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
- DrugBank Accession Number
- DB07149
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 275.2816
Monoisotopic: 275.1182383 - Chemical Formula
- C13H14FN5O
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen synthase kinase-3 beta 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. View sample adverse effects data in our new Data Library!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 pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyridines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolopyridines
- Alternative Parents
- Aminopyrimidines and derivatives / Substituted pyrroles / Pyridines and derivatives / Vinylogous amides / Heteroaromatic compounds / Lactams / Amino acids and derivatives / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds show 6 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound show 18 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
- LCBAQTCTQXHTJG-ZETCQYMHSA-N
- InChI
- InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1
- IUPAC Name
- (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
- SMILES
- [H][C@]1(CCF)CNC(=O)C2=C1NC(=C2)C1=NC(N)=NC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16757525
- PubChem Substance
- 99443620
- ChemSpider
- 24720450
- BindingDB
- 27380
- ChEMBL
- CHEMBL524266
- ZINC
- ZINC000039144346
- PDBe Ligand
- 553
- PDB Entries
- 3du8
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 0.444 mg/mL ALOGPS logP 0.5 ALOGPS logP 0.12 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 11.51 Chemaxon pKa (Strongest Basic) 4.16 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.69 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 73.3 m3·mol-1 Chemaxon Polarizability 27.43 Å3 Chemaxon Number of Rings 3 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 + 1.0 Blood Brain Barrier + 0.9691 Caco-2 permeable - 0.6994 P-glycoprotein substrate Substrate 0.5428 P-glycoprotein inhibitor I Non-inhibitor 0.5434 P-glycoprotein inhibitor II Inhibitor 0.5571 Renal organic cation transporter Non-inhibitor 0.5961 CYP450 2C9 substrate Non-substrate 0.8533 CYP450 2D6 substrate Non-substrate 0.763 CYP450 3A4 substrate Non-substrate 0.5619 CYP450 1A2 substrate Inhibitor 0.508 CYP450 2C9 inhibitor Non-inhibitor 0.7161 CYP450 2D6 inhibitor Non-inhibitor 0.5633 CYP450 2C19 inhibitor Non-inhibitor 0.5923 CYP450 3A4 inhibitor Non-inhibitor 0.7276 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.513 Ames test Non AMES toxic 0.5314 Carcinogenicity Non-carcinogens 0.9342 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6131 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9398 hERG inhibition (predictor II) Inhibitor 0.8238
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-4fa6567f338dec4eba7e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-a01f6b1bd92cd83ab4e0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-ca44483816ac5e7f2fde Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a7i-0190000000-fae2a817fcb9d6bba60c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uk9-0090000000-f871e326e86c8d53cd85 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01rf-7890000000-cee4a2a2775abd27449a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.4254 predictedDeepCCS 1.0 (2019) [M+H]+ 161.7834 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.57686 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsGlycogen synthase kinase-3 beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Constitutively active protein kinase that acts as a negative regulator in the hormonal control of glucose homeostasis, Wnt signaling and regulation of transcription factors and microtubules, by pho...
- Gene Name
- GSK3B
- Uniprot ID
- P49841
- Uniprot Name
- Glycogen synthase kinase-3 beta
- Molecular Weight
- 46743.865 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 21:19 / Updated at June 12, 2020 16:52