NAV

{1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER

Identification

Generic Name
{1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER
DrugBank Accession Number
DB08644
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 433.563
Monoisotopic: 433.224656557
Chemical Formula
C19H35N3O6S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot Available
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Valine and derivatives
Alternative Parents
Alpha amino acid amides / N-acylpyrrolidines / Organosulfonamides / Organic sulfonamides / Tertiary carboxylic acid amides / Carbamate esters / Aminosulfonyl compounds / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Aldehyde / Aliphatic heteromonocyclic compound / Alpha-amino acid amide / Aminosulfonyl compound / Azacycle / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxamide group / Hydrocarbon derivative
show 17 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
carbamate ester, sulfonamide, N-acylpyrrolidine, butanals (CHEBI:45985)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NOWIRVOXJOWTSQ-FXUDXRNXSA-N
InChI
InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1
IUPAC Name
tert-butyl N-[(2S)-1-[(2R,3S)-3-methanesulfonamido-2-[(2S)-1-oxobutan-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES
[H][C@@](CC)(C=O)[C@@]1([H])N(CC[C@]1([H])NS(C)(=O)=O)C(=O)[C@@]([H])(NC(=O)OC(C)(C)C)C(C)C

References

General References
Not Available
PubChem Compound
6323528
PubChem Substance
99445115
ChemSpider
4883464
ZINC
ZINC000038321466
PDBe Ligand
TRL
PDB Entries
1n1l

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 Solubility0.826 mg/mLALOGPS
logP1.11ALOGPS
logP0.51Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)10.36Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area121.88 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity108.25 m3·mol-1Chemaxon
Polarizability46.01 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9862
Blood Brain Barrier-0.5052
Caco-2 permeable-0.6568
P-glycoprotein substrateNon-substrate0.5554
P-glycoprotein inhibitor IInhibitor0.6433
P-glycoprotein inhibitor IIInhibitor0.634
Renal organic cation transporterNon-inhibitor0.9286
CYP450 2C9 substrateNon-substrate0.7559
CYP450 2D6 substrateNon-substrate0.8025
CYP450 3A4 substrateSubstrate0.5389
CYP450 1A2 substrateNon-inhibitor0.7992
CYP450 2C9 inhibitorNon-inhibitor0.6472
CYP450 2D6 inhibitorNon-inhibitor0.8732
CYP450 2C19 inhibitorNon-inhibitor0.579
CYP450 3A4 inhibitorNon-inhibitor0.8007
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8352
Ames testNon AMES toxic0.5964
CarcinogenicityNon-carcinogens0.7602
BiodegradationNot ready biodegradable0.8909
Rat acute toxicity2.6872 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9395
hERG inhibition (predictor II)Non-inhibitor0.7012
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00m0-1498500000-b0902000879ac3ac8bf2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0536-2469100000-98b90379bac58612d5e2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qc-0694000000-91079fd202d35036d5fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003u-9446000000-d1e2fa67815b72e4fd2c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-3936000000-57aa10f8aedb3ce4d2bc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kh9-5291100000-7b41f1757f5b77801c6c
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]-198.1237
predicted
DeepCCS 1.0 (2019)
[M+H]+200.01912
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.66002
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Genome polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
Gene Name
Not Available
Uniprot ID
P27958
Uniprot Name
Genome polyprotein
Molecular Weight
327142.82 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 21:33 / Updated at June 12, 2020 16:52