NAV

Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate

Identification

Generic Name
Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate
DrugBank Accession Number
DB04523
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 241.3266
Monoisotopic: 241.167793607
Chemical Formula
C13H23NO3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCathepsin KNot 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 carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Carbamate esters
Alternative Parents
Organic carbonic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Aldehydes
Substituents
Aldehyde / Aliphatic homomonocyclic compound / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BDSGOSWEKUGHOV-LLVKDONJSA-N
InChI
InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1
IUPAC Name
tert-butyl N-[(1S)-1-cyclohexyl-2-oxoethyl]carbamate
SMILES
[H][C@@](NC(=O)OC(C)(C)C)(C=O)C1CCCCC1

References

General References
Not Available
PubChem Compound
448022
PubChem Substance
46506391
ChemSpider
394954
BindingDB
50137816
ChEMBL
CHEMBL92567
PDBe Ligand
TCO
PDB Entries
1q6k

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 Solubility0.336 mg/mLALOGPS
logP2.72ALOGPS
logP2.51Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)13.98Chemaxon
pKa (Strongest Basic)-7.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.4 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity65.44 m3·mol-1Chemaxon
Polarizability26.95 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9966
Blood Brain Barrier+0.97
Caco-2 permeable+0.5606
P-glycoprotein substrateNon-substrate0.7312
P-glycoprotein inhibitor INon-inhibitor0.747
P-glycoprotein inhibitor IIInhibitor0.5148
Renal organic cation transporterNon-inhibitor0.9228
CYP450 2C9 substrateNon-substrate0.7913
CYP450 2D6 substrateNon-substrate0.8438
CYP450 3A4 substrateSubstrate0.5439
CYP450 1A2 substrateNon-inhibitor0.8486
CYP450 2C9 inhibitorNon-inhibitor0.7416
CYP450 2D6 inhibitorNon-inhibitor0.9426
CYP450 2C19 inhibitorNon-inhibitor0.6424
CYP450 3A4 inhibitorNon-inhibitor0.9398
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5227
Ames testNon AMES toxic0.7104
CarcinogenicityNon-carcinogens0.8467
BiodegradationNot ready biodegradable0.9501
Rat acute toxicity2.4593 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9686
hERG inhibition (predictor II)Non-inhibitor0.9526
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-MSsplash10-0a4i-9710000000-e805c24ef51a761f4643
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adj-4920000000-ac8085339eabafa41377
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-7900000000-7992096532e42fbdd410
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-1900000000-7351bf088ae61d18db01
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-98f23e2cb42fc9a53058
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4u-9610000000-62faba766225948edf72
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-6920000000-e71a6d32816ae243deb1
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]-158.36333
predicted
DeepCCS 1.0 (2019)
[M+H]+160.759
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.88344
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cathepsin K
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Proteoglycan binding
Specific Function
Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an i...
Gene Name
CTSK
Uniprot ID
P43235
Uniprot Name
Cathepsin K
Molecular Weight
36965.82 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52