NAV

N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE

Identification

Generic Name
N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE
DrugBank Accession Number
DB08256
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 200.2349
Monoisotopic: 200.116092388
Chemical Formula
C9H16N2O3
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
UBifunctional epoxide hydrolase 2Not 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-carbamoyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an carbamoyl 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-carbamoyl-alpha amino acids
Alternative Parents
Ureas / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic homomonocyclic compound / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-carbamoyl-alpha-amino acid / Organic nitrogen compound / Organic oxide / Organic oxygen 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
NVORCMBCUHQRDL-UHFFFAOYSA-N
InChI
InChI=1S/C9H16N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
IUPAC Name
2-[(cyclohexylcarbamoyl)amino]acetic acid
SMILES
OC(=O)CNC(=O)NC1CCCCC1

References

General References
Not Available
PubChem Compound
4149241
PubChem Substance
99444727
ChemSpider
3361505
BindingDB
50143914
ChEMBL
CHEMBL66380
ZINC
ZINC000006691828
PDBe Ligand
NC3
PDB Entries
1zd2 / 5rss

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 Solubility1.86 mg/mLALOGPS
logP0.79ALOGPS
logP0.36Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)4.14Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area78.43 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity50.03 m3·mol-1Chemaxon
Polarizability20.98 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6224
Blood Brain Barrier+0.7893
Caco-2 permeable-0.7003
P-glycoprotein substrateNon-substrate0.5732
P-glycoprotein inhibitor INon-inhibitor0.9653
P-glycoprotein inhibitor IINon-inhibitor0.9694
Renal organic cation transporterNon-inhibitor0.9045
CYP450 2C9 substrateNon-substrate0.7
CYP450 2D6 substrateNon-substrate0.8071
CYP450 3A4 substrateNon-substrate0.7802
CYP450 1A2 substrateNon-inhibitor0.9555
CYP450 2C9 inhibitorNon-inhibitor0.8875
CYP450 2D6 inhibitorNon-inhibitor0.9656
CYP450 2C19 inhibitorNon-inhibitor0.8987
CYP450 3A4 inhibitorNon-inhibitor0.7906
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9714
Ames testNon AMES toxic0.7477
CarcinogenicityNon-carcinogens0.9466
BiodegradationReady biodegradable0.8871
Rat acute toxicity1.6365 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8584
hERG inhibition (predictor II)Non-inhibitor0.9342
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-MSsplash10-057j-7900000000-abbed31219f6bd99610b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-9820000000-5b031a603c7e4963e2dd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9300000000-549116f33b8638119b02
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-5a26e39298539c96e0cc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pc0-9300000000-c9a074c00fbc21cf8747
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-88229cf18869047514c7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9300000000-cd0d692984047cc76156
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]-151.7580292
predicted
DarkChem Lite v0.1.0
[M-H]-146.40657
predicted
DeepCCS 1.0 (2019)
[M+H]+152.8736292
predicted
DarkChem Lite v0.1.0
[M+H]+148.76457
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.8047292
predicted
DarkChem Lite v0.1.0
[M+Na]+156.21693
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Bifunctional epoxide hydrolase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Toxic substance binding
Specific Function
Bifunctional enzyme. The C-terminal domain has epoxide hydrolase activity and acts on epoxides (alkene oxides, oxiranes) and arene oxides. Plays a role in xenobiotic metabolism by degrading potenti...
Gene Name
EPHX2
Uniprot ID
P34913
Uniprot Name
Bifunctional epoxide hydrolase 2
Molecular Weight
62615.22 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 21:30 / Updated at June 12, 2020 16:52