NAV

Gpi-1046

Identification

Generic Name
Gpi-1046
DrugBank Accession Number
DB01951
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 360.4473
Monoisotopic: 360.204907394
Chemical Formula
C20H28N2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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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
PubChem Compound
445501
PubChem Substance
46506804
ChemSpider
393125
BindingDB
23334
ChEMBL
CHEMBL6367
ZINC
ZINC000003827029
PDBe Ligand
GPI
PDB Entries
1f40

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
Polarizability39.45 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-MSsplash10-0002-3900000000-e2555245bc84f58e8b1f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-022i-4594000000-b6d683431525be40f095
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-06r6-1954000000-a20740c772cd51e7e9e2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-022i-7897000000-24938e8f9a9d74f70f17
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-1920000000-bb64bef07769b69746ce
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9421000000-8105592c8c0f171321ec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-3900000000-5cdb421f8754a63e4cba
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-202.1603783
predicted
DarkChem Lite v0.1.0
[M-H]-182.66896
predicted
DeepCCS 1.0 (2019)
[M+H]+202.6682783
predicted
DarkChem Lite v0.1.0
[M+H]+185.02696
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.0129783
predicted
DarkChem Lite v0.1.0
[M+Na]+191.61696
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peptidyl-prolyl cis-trans isomerase FKBP1A
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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52