Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE
- DrugBank Accession Number
- DB08256
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE (DB08256)
- Weight
- Average: 200.2349
Monoisotopic: 200.116092388 - Chemical Formula
- C9H16N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism ABifunctional epoxide hydrolase 2 inhibitorHumans - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- 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
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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
Property Value Source Water Solubility 1.86 mg/mL ALOGPS logP 0.79 ALOGPS logP 0.36 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 4.14 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.43 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 50.03 m3·mol-1 Chemaxon Polarizability 20.98 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6224 Blood Brain Barrier + 0.7893 Caco-2 permeable - 0.7003 P-glycoprotein substrate Non-substrate 0.5732 P-glycoprotein inhibitor I Non-inhibitor 0.9653 P-glycoprotein inhibitor II Non-inhibitor 0.9694 Renal organic cation transporter Non-inhibitor 0.9045 CYP450 2C9 substrate Non-substrate 0.7 CYP450 2D6 substrate Non-substrate 0.8071 CYP450 3A4 substrate Non-substrate 0.7802 CYP450 1A2 substrate Non-inhibitor 0.9555 CYP450 2C9 inhibitor Non-inhibitor 0.8875 CYP450 2D6 inhibitor Non-inhibitor 0.9656 CYP450 2C19 inhibitor Non-inhibitor 0.8987 CYP450 3A4 inhibitor Non-inhibitor 0.7906 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9714 Ames test Non AMES toxic 0.7477 Carcinogenicity Non-carcinogens 0.9466 Biodegradation Ready biodegradable 0.8871 Rat acute toxicity 1.6365 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8584 hERG inhibition (predictor II) Non-inhibitor 0.9342
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-057j-7900000000-abbed31219f6bd99610b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-9820000000-5b031a603c7e4963e2dd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9300000000-549116f33b8638119b02 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-9000000000-5a26e39298539c96e0cc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0pc0-9300000000-c9a074c00fbc21cf8747 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-88229cf18869047514c7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9300000000-cd0d692984047cc76156 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 151.7580292 predictedDarkChem Lite v0.1.0 [M-H]- 146.40657 predictedDeepCCS 1.0 (2019) [M+H]+ 152.8736292 predictedDarkChem Lite v0.1.0 [M+H]+ 148.76457 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.8047292 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.21693 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Bifunctional enzyme (PubMed:12574510). The C-terminal domain has epoxide hydrolase activity and acts on epoxides (alkene oxides, oxiranes) and arene oxides (PubMed:12574510, PubMed:12869654, PubMed:22798687). Plays a role in xenobiotic metabolism by degrading potentially toxic epoxides (By similarity). Also determines steady-state levels of physiological mediators (PubMed:12574510, PubMed:12869654, PubMed:21217101, PubMed:22798687)
- Specific Function
- 10-hydroxy-9-(phosphonooxy)octadecanoate phosphatase activity
- Gene Name
- EPHX2
- Uniprot ID
- P34913
- Uniprot Name
- Bifunctional epoxide hydrolase 2
- Molecular Weight
- 62615.22 Da
References
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:30 / Updated at August 26, 2024 19:22