Gpi-1046

Identification

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Name
Gpi-1046
Accession Number
DB01951  (EXPT01638)
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: 360.4473
Monoisotopic: 360.204907394
Chemical Formula
C20H28N2O4
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPeptidyl-prolyl cis-trans isomerase FKBP1ANot AvailableHumans
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
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

References

General References
Not Available
External Links
PubChem Compound
445501
PubChem Substance
46506804
ChemSpider
393125
BindingDB
23334
ChEMBL
CHEMBL6367
HET
GPI
PDB Entries
1f40

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 Solubility0.332 mg/mLALOGPS
logP2.29ALOGPS
logP3.43ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)4.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area76.57 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity97.86 m3·mol-1ChemAxon
Polarizability39.48 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9511
Blood Brain Barrier+0.5222
Caco-2 permeable-0.5869
P-glycoprotein substrateSubstrate0.549
P-glycoprotein inhibitor IInhibitor0.8657
P-glycoprotein inhibitor IIInhibitor0.6216
Renal organic cation transporterNon-inhibitor0.7925
CYP450 2C9 substrateNon-substrate0.8838
CYP450 2D6 substrateNon-substrate0.8451
CYP450 3A4 substrateSubstrate0.6857
CYP450 1A2 substrateNon-inhibitor0.903
CYP450 2C9 inhibitorInhibitor0.5794
CYP450 2D6 inhibitorNon-inhibitor0.8593
CYP450 2C19 inhibitorInhibitor0.8305
CYP450 3A4 inhibitorInhibitor0.715
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8613
Ames testNon AMES toxic0.7967
CarcinogenicityNon-carcinogens0.8731
BiodegradationNot ready biodegradable0.9449
Rat acute toxicity2.6820 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9884
hERG inhibition (predictor II)Non-inhibitor0.7958
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 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 / N-acyl-alpha-amino acid / Proline or derivatives / N-acylpyrrolidine / Pyrrolidine carboxylic acid / Pyrrolidine carboxylic acid or derivatives / Pyridine / Heteroaromatic compound / Pyrrolidine / Tertiary carboxylic acid amide
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
L-proline derivative, alpha-amino acid ester, N-acylpyrrolidine (CHEBI:42871)

Targets

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
  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 02, 2019 06:02