NAV

benzyl (2-oxopropyl)carbamate

Identification

Generic Name
benzyl (2-oxopropyl)carbamate
DrugBank Accession Number
DB07293
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 207.2258
Monoisotopic: 207.089543287
Chemical Formula
C11H13NO3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UReplicase polyprotein 1abNot AvailableSARS-CoV
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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzyloxycarbonyls
Direct Parent
Benzyloxycarbonyls
Alternative Parents
Carbamate esters / Organic carbonic acids and derivatives / Ketones / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Benzyloxycarbonyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Ketone / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UAZ6B2TP7B
CAS number
Not Available
InChI Key
GVRXLHLFAABVLJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
IUPAC Name
benzyl N-(2-oxopropyl)carbamate
SMILES
CC(=O)CNC(=O)OCC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
22747857
PubChem Substance
99443764
ChemSpider
11624889
ZINC
ZINC000032602822
PDBe Ligand
959
PDB Entries
3d62

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 Solubility0.398 mg/mLALOGPS
logP0.89ALOGPS
logP1.34Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)13.78Chemaxon
pKa (Strongest Basic)-7.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.4 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity55.23 m3·mol-1Chemaxon
Polarizability21.7 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9777
Caco-2 permeable+0.5928
P-glycoprotein substrateNon-substrate0.7659
P-glycoprotein inhibitor INon-inhibitor0.6277
P-glycoprotein inhibitor IINon-inhibitor0.5544
Renal organic cation transporterNon-inhibitor0.8583
CYP450 2C9 substrateNon-substrate0.8163
CYP450 2D6 substrateNon-substrate0.7739
CYP450 3A4 substrateNon-substrate0.7095
CYP450 1A2 substrateInhibitor0.6368
CYP450 2C9 inhibitorNon-inhibitor0.7379
CYP450 2D6 inhibitorNon-inhibitor0.8725
CYP450 2C19 inhibitorNon-inhibitor0.5869
CYP450 3A4 inhibitorNon-inhibitor0.8381
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.526
Ames testNon AMES toxic0.6382
CarcinogenicityNon-carcinogens0.8375
BiodegradationReady biodegradable0.5095
Rat acute toxicity1.7855 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8755
hERG inhibition (predictor II)Non-inhibitor0.926
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-MSsplash10-0006-9300000000-1727848d638ae3448c1d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-b25181fafdba55ff9e1f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9300000000-5800513b06cbaf419057
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a5646dc867b4dd629aab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-7ba69b84a59ebcb7a5cd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-f9db8ee858dd3f5bbc67
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0600-9000000000-b116ee62b8c3319460f0
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]-137.67888
predicted
DeepCCS 1.0 (2019)
[M+H]+140.07445
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.08221
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Replicase polyprotein 1ab
Kind
Protein
Organism
SARS-CoV
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Replicase polyprotein 1ab: Multifunctional protein involved in the transcription and replication of viral RNAs. Contains the proteinases responsible for the cleavages of the polyprotein.Host transl...
Gene Name
rep
Uniprot ID
P0C6X7
Uniprot Name
Replicase polyprotein 1ab
Molecular Weight
790241.63 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 21:20 / Updated at June 12, 2020 16:52