NAV

4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID

Identification

Generic Name
4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID
DrugBank Accession Number
DB08257
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 228.2881
Monoisotopic: 228.147392516
Chemical Formula
C11H20N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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 gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Gamma amino acids and derivatives
Alternative Parents
Fatty acids and conjugates / 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 / Fatty acid / Gamma amino acid or derivatives / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
N2N8NLK6Q8
CAS number
Not Available
InChI Key
WSVFRGGLURJIMG-UHFFFAOYSA-N
InChI
InChI=1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)
IUPAC Name
4-[(cyclohexylcarbamoyl)amino]butanoic acid
SMILES
OC(=O)CCCNC(=O)NC1CCCCC1

References

General References
Not Available
PubChem Compound
6420119
PubChem Substance
99444728
ChemSpider
4925684
BindingDB
50192936
ChEMBL
CHEMBL219695
ZINC
ZINC000008754389
PDBe Ligand
NC4
PDB Entries
1zd3

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 Solubility0.809 mg/mLALOGPS
logP1.18ALOGPS
logP0.89Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.32Chemaxon
pKa (Strongest Basic)-0.62Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area78.43 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity59.49 m3·mol-1Chemaxon
Polarizability25.23 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7519
Blood Brain Barrier+0.9252
Caco-2 permeable-0.6743
P-glycoprotein substrateNon-substrate0.6386
P-glycoprotein inhibitor INon-inhibitor0.9611
P-glycoprotein inhibitor IINon-inhibitor0.9449
Renal organic cation transporterNon-inhibitor0.8537
CYP450 2C9 substrateNon-substrate0.7153
CYP450 2D6 substrateNon-substrate0.7984
CYP450 3A4 substrateNon-substrate0.778
CYP450 1A2 substrateNon-inhibitor0.9372
CYP450 2C9 inhibitorNon-inhibitor0.8961
CYP450 2D6 inhibitorNon-inhibitor0.9706
CYP450 2C19 inhibitorNon-inhibitor0.9241
CYP450 3A4 inhibitorNon-inhibitor0.8333
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9548
Ames testNon AMES toxic0.7456
CarcinogenicityNon-carcinogens0.9283
BiodegradationReady biodegradable0.8787
Rat acute toxicity1.5478 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8759
hERG inhibition (predictor II)Non-inhibitor0.933
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-MSsplash10-0035-9810000000-f2286cca7fb410daed33
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-003i-9220000000-2f06c6ab0ad3eae1805f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-3290000000-c4c78c441ca7e39bbba4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-005i-9300000000-e30e9461e665e803cbf4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-14a3478ea5544c90c04a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-72ee08b1288ad67abd20
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-8d9512dcac5761354898
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]-150.58165
predicted
DeepCCS 1.0 (2019)
[M+H]+152.93965
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.00928
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