NAV

methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate

Identification

Generic Name
methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate
DrugBank Accession Number
DB07696
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 245.2723
Monoisotopic: 245.126322723
Chemical Formula
C11H19NO5
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCaspase-3Not 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 gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Keto acids and derivatives
Sub Class
Gamma-keto acids and derivatives
Direct Parent
Gamma-keto acids and derivatives
Alternative Parents
Fatty acid methyl esters / Methyl esters / Carbamate esters / Organic carbonic acids and derivatives / Ketones / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester / Fatty acid methyl ester / Fatty acyl / Gamma-keto acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QKEQESWFLCEUCV-QMMMGPOBSA-N
InChI
InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1
IUPAC Name
methyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoate
SMILES
[H][C@@](CC(=O)OC)(NC(=O)OC(C)(C)C)C(C)=O

References

General References
Not Available
PubChem Compound
46937089
PubChem Substance
99444167
ChemSpider
25056977
ZINC
ZINC000039275102
PDBe Ligand
DZE
PDB Entries
3gjr

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 Solubility2.18 mg/mLALOGPS
logP0.35ALOGPS
logP0.75Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)13.48Chemaxon
pKa (Strongest Basic)-7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area81.7 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity59.73 m3·mol-1Chemaxon
Polarizability24.87 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9619
Blood Brain Barrier+0.9112
Caco-2 permeable-0.522
P-glycoprotein substrateNon-substrate0.7178
P-glycoprotein inhibitor INon-inhibitor0.5923
P-glycoprotein inhibitor IINon-inhibitor0.7544
Renal organic cation transporterNon-inhibitor0.9499
CYP450 2C9 substrateNon-substrate0.7705
CYP450 2D6 substrateNon-substrate0.8176
CYP450 3A4 substrateSubstrate0.5441
CYP450 1A2 substrateNon-inhibitor0.8704
CYP450 2C9 inhibitorNon-inhibitor0.9467
CYP450 2D6 inhibitorNon-inhibitor0.9442
CYP450 2C19 inhibitorNon-inhibitor0.8894
CYP450 3A4 inhibitorNon-inhibitor0.9416
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8399
Ames testNon AMES toxic0.7324
CarcinogenicityNon-carcinogens0.7078
BiodegradationNot ready biodegradable0.9552
Rat acute toxicity2.4968 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9847
hERG inhibition (predictor II)Non-inhibitor0.9686
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

Targets

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Details1. Caspase-3
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phospholipase a2 activator activity
Specific Function
Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' ...
Gene Name
CASP3
Uniprot ID
P42574
Uniprot Name
Caspase-3
Molecular Weight
31607.58 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 September 15, 2010 21:25 / Updated at June 12, 2020 16:52