Identification
- Generic Name
- Gpi-1046
- DrugBank Accession Number
- DB01951
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Gpi-1046 (DB01951)
- Weight
- Average: 360.4473
Monoisotopic: 360.204907394 - Chemical Formula
- C20H28N2O4
- 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 UPeptidyl-prolyl cis-trans isomerase FKBP1A 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 n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids
- Alternative Parents
- Proline and derivatives / Alpha amino acid esters / Pyrrolidine carboxylic acids / N-acylpyrrolidines / Pyridines and derivatives / Tertiary carboxylic acid amides / Heteroaromatic compounds / Ketones / Carboxylic acid esters / Monocarboxylic acids and derivatives show 5 more
- Substituents
- Alpha-amino acid ester / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative / Ketone / Monocarboxylic acid or derivatives show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- L-proline derivative, alpha-amino acid ester, N-acylpyrrolidine (CHEBI:42871)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OQAHHWOPVDDWHD-INIZCTEOSA-N
- InChI
- InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
- IUPAC Name
- 3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
- SMILES
- [H][C@]1(CCCN1C(=O)C(=O)C(C)(C)CC)C(=O)OCCCC1=CN=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445501
- PubChem Substance
- 46506804
- ChemSpider
- 393125
- BindingDB
- 23334
- ChEMBL
- CHEMBL6367
- ZINC
- ZINC000003827029
- PDBe Ligand
- GPI
- PDB Entries
- 1f40
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 0.332 mg/mL ALOGPS logP 2.29 ALOGPS logP 3.43 Chemaxon logS -3 ALOGPS pKa (Strongest Basic) 4.93 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 76.57 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 97.86 m3·mol-1 Chemaxon Polarizability 39.45 Å3 Chemaxon Number of Rings 2 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 + 0.9511 Blood Brain Barrier + 0.5222 Caco-2 permeable - 0.5869 P-glycoprotein substrate Substrate 0.549 P-glycoprotein inhibitor I Inhibitor 0.8657 P-glycoprotein inhibitor II Inhibitor 0.6216 Renal organic cation transporter Non-inhibitor 0.7925 CYP450 2C9 substrate Non-substrate 0.8838 CYP450 2D6 substrate Non-substrate 0.8451 CYP450 3A4 substrate Substrate 0.6857 CYP450 1A2 substrate Non-inhibitor 0.903 CYP450 2C9 inhibitor Inhibitor 0.5794 CYP450 2D6 inhibitor Non-inhibitor 0.8593 CYP450 2C19 inhibitor Inhibitor 0.8305 CYP450 3A4 inhibitor Inhibitor 0.715 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8613 Ames test Non AMES toxic 0.7967 Carcinogenicity Non-carcinogens 0.8731 Biodegradation Not ready biodegradable 0.9449 Rat acute toxicity 2.6820 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9884 hERG inhibition (predictor II) Non-inhibitor 0.7958
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
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.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Type i transforming growth factor beta receptor binding
- Specific Function
- Keeps in an inactive conformation TGFBR1, the TGF-beta type I serine/threonine kinase receptor, preventing TGF-beta receptor activation in absence of ligand. Recruites SMAD7 to ACVR1B which prevent...
- Gene Name
- FKBP1A
- Uniprot ID
- P62942
- Uniprot Name
- Peptidyl-prolyl cis-trans isomerase FKBP1A
- Molecular Weight
- 11950.665 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52